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NCID-ZINC01580061

 MMsINC code: MMs02237731
Type: Neutral
Formula: C5H6N6
SMILES:   n1nnn(-n2cccc2)c1N
InChI:   InChI=1/C5H6N6/c6-5-7-8-9-11(5)10-3-1-2-4-10/h1-4H,(H2,6,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.145 g/mol  logS: 0.20442  SlogP: -0.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426239  Sterimol/B1: 2.28925  Sterimol/B2: 2.49267  Sterimol/B3: 2.64644
  Sterimol/B4: 4.76803  Sterimol/L: 9.9488 
 
 Surface and Volume Properties
  Accessible surface: 315.253  Positive charged surface: 137.229  Negative charged surface: 143.666  Volume: 129.625
  Hydrophobic surface: 158.215  Hydrophilic surface: 157.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.