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NCID-ZINC05758639

 MMsINC code: MMs02494881
Type: Neutral
Formula: C6H7N5O
SMILES:   O(Nc1ncnc2[nH]cnc12)C
InChI:   InChI=1/C6H7N5O/c1-12-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H2,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.156 g/mol  logS: -1.65265  SlogP: 0.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116819  Sterimol/B1: 2.37437  Sterimol/B2: 2.37475  Sterimol/B3: 3.8065
  Sterimol/B4: 5.29282  Sterimol/L: 11.6474 
 
 Surface and Volume Properties
  Accessible surface: 347.823  Positive charged surface: 291.413  Negative charged surface: 56.4101  Volume: 144
  Hydrophobic surface: 195.288  Hydrophilic surface: 152.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.