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NCID-ZINC00399471

 MMsINC code: MMs02216068
Type: Neutral
Formula: C5H9N5
SMILES:   n1c(C)c(N)c(nc1N)N
InChI:   InChI=1/C5H9N5/c1-2-3(6)4(7)10-5(8)9-2/h6H2,1H3,(H4,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.162 g/mol  logS: -0.67677  SlogP: -0.46838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212516  Sterimol/B1: 2.09799  Sterimol/B2: 2.34402  Sterimol/B3: 2.51201
  Sterimol/B4: 6.8131  Sterimol/L: 9.27117 
 
 Surface and Volume Properties
  Accessible surface: 315.643  Positive charged surface: 236.869  Negative charged surface: 78.7736  Volume: 128.5
  Hydrophobic surface: 92.7177  Hydrophilic surface: 222.9253
 
 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.