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NCID-ZINC01693116

 MMsINC code: MMs02324711
Type: Neutral
Formula: C4H7N5
SMILES:   n1c(N)c(N)cnc1N
InChI:   InChI=1/C4H7N5/c5-2-1-8-4(7)9-3(2)6/h1H,5H2,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.13857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.135 g/mol  logS: -0.36338  SlogP: -0.7768  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.49296e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09791  Sterimol/B3: 2.50918
  Sterimol/B4: 5.64739  Sterimol/L: 9.27762 
 
 Surface and Volume Properties
  Accessible surface: 284.587  Positive charged surface: 225.954  Negative charged surface: 58.6321  Volume: 111.375
  Hydrophobic surface: 53.0437  Hydrophilic surface: 231.5433
 
 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.