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ACROSORGANICS-ZINC00967361

 MMsINC code: MMs00008339
Type: Neutral
Formula: C4H7N5
SMILES:   n1cnc(N)c(N)c1N
InChI:   InChI=1/C4H7N5/c5-2-3(6)8-1-9-4(2)7/h1H,5H2,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.135 g/mol  logS: -0.0729  SlogP: -0.7768  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.8743e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09818  Sterimol/B3: 2.56502
  Sterimol/B4: 6.03625  Sterimol/L: 9.10572 
 
 Surface and Volume Properties
  Accessible surface: 277.117  Positive charged surface: 215.66  Negative charged surface: 61.4571  Volume: 110.5
  Hydrophobic surface: 31.2419  Hydrophilic surface: 245.8751
 
 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.