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PUBCHEM-ZINC05116917

 MMsINC code: MMs03204570
Type: Ionized
Formula: C6H10N5O2-
SMILES:   O=C([O-])C(NN)(N)Cc1nc[nH]c1
InChI:   InChI=1/C6H11N5O2/c7-6(11-8,5(12)13)1-4-2-9-3-10-4/h2-3,11H,1,7-8H2,(H,9,10)(H,12,13)/p-1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.179 g/mol  logS: 0.14805  SlogP: -3.17963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232984  Sterimol/B1: 2.39077  Sterimol/B2: 2.7014  Sterimol/B3: 3.86649
  Sterimol/B4: 4.9512  Sterimol/L: 10.7756 
 
 Surface and Volume Properties
  Accessible surface: 351.243  Positive charged surface: 220.745  Negative charged surface: 130.498  Volume: 161.125
  Hydrophobic surface: 111.508  Hydrophilic surface: 239.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03204569
PUBCHEM-ZINC05116917