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PUBCHEM-ZINC04830591

 MMsINC code: MMs03176753
Type: Ionized
Formula: C15H20N3O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2cc(C)c(cc2nc1NC)C
InChI:   InChI=1/C15H20N3O4/c1-7-4-9-10(5-8(7)2)18(15(16-3)17-9)14-13(21)12(20)11(6-19)22-14/h4-5,11-14,19-20H,6H2,1-3H3,(H,16,17)/q-1/t11-,12+,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -2.68074  SlogP: 0.84004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547507  Sterimol/B1: 2.96555  Sterimol/B2: 3.13652  Sterimol/B3: 5.99653
  Sterimol/B4: 6.21883  Sterimol/L: 13.3268 
 
 Surface and Volume Properties
  Accessible surface: 521.504  Positive charged surface: 358.417  Negative charged surface: 163.088  Volume: 285.25
  Hydrophobic surface: 396.058  Hydrophilic surface: 125.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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MMs03176752
PUBCHEM-ZINC04830591