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PUBCHEM-ZINC01639691

 MMsINC code: MMs02817361
Type: Neutral
Formula: C5H9N5
SMILES:   n1c(N)c(N)cnc1NC
InChI:   InChI=1/C5H9N5/c1-8-5-9-2-3(6)4(7)10-5/h2H,6H2,1H3,(H3,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.162 g/mol  logS: -0.43896  SlogP: -0.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013084  Sterimol/B1: 2.37514  Sterimol/B2: 2.37525  Sterimol/B3: 3.83987
  Sterimol/B4: 4.14858  Sterimol/L: 10.7469 
 
 Surface and Volume Properties
  Accessible surface: 323.041  Positive charged surface: 281.909  Negative charged surface: 41.1326  Volume: 133
  Hydrophobic surface: 141.874  Hydrophilic surface: 181.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.