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NCID-ZINC05438578

 MMsINC code: MMs02462509
Type: Neutral
Formula: C5H6N4O
SMILES:   O=Nc1c(N)ccnc1N
InChI:   InChI=1/C5H6N4O/c6-3-1-2-8-5(7)4(3)9-10/h1-2H,(H4,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.13 g/mol  logS: -0.3367  SlogP: 0.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00223365  Sterimol/B1: 2.12483  Sterimol/B2: 2.1748  Sterimol/B3: 3.25404
  Sterimol/B4: 5.82267  Sterimol/L: 9.18594 
 
 Surface and Volume Properties
  Accessible surface: 292.012  Positive charged surface: 188.058  Negative charged surface: 103.953  Volume: 119.125
  Hydrophobic surface: 145.038  Hydrophilic surface: 146.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.