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NCID-ZINC04991434

 MMsINC code: MMs02425229
Type: Ionized
Formula: C17H18N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=CN(OCc3ccccc3)C(=N)c2nc1
InChI:   InChI=1/C17H18N5O5/c18-15-12-16(20-9-22(15)26-7-10-4-2-1-3-5-10)21(8-19-12)17-14(25)13(24)11(6-23)27-17/h1-5,8-9,11,13-14,17-18,23-24H,6-7H2/q-1/b18-15-/t11-,13+,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.361 g/mol  logS: -2.80348  SlogP: 0.72727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298352  Sterimol/B1: 2.3336  Sterimol/B2: 2.70077  Sterimol/B3: 4.71493
  Sterimol/B4: 5.46067  Sterimol/L: 19.4598 
 
 Surface and Volume Properties
  Accessible surface: 592.96  Positive charged surface: 363.441  Negative charged surface: 229.519  Volume: 325.625
  Hydrophobic surface: 378.654  Hydrophilic surface: 214.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02425228
NCID-ZINC04991434