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NCID-ZINC04722772

 MMsINC code: MMs02397783
Type: Ionized
Formula: C12H16N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCO)c2nc1
InChI:   InChI=1/C12H16N5O5/c18-2-1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,18-20H,1-3H2,(H,13,14,15)/q-1/t6-,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.29 g/mol  logS: -0.90724  SlogP: -1.6243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488803  Sterimol/B1: 2.26937  Sterimol/B2: 2.51714  Sterimol/B3: 4.8022
  Sterimol/B4: 6.80369  Sterimol/L: 16.0272 
 
 Surface and Volume Properties
  Accessible surface: 513.548  Positive charged surface: 377.61  Negative charged surface: 135.938  Volume: 264.125
  Hydrophobic surface: 259.713  Hydrophilic surface: 253.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs02397782
NCID-ZINC04722772