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ACROSORGANICS-ZINC01511101

 MMsINC code: MMs00008812
Type: Neutral
Formula: C4H7N5
SMILES:   n1c(N)cc(nc1N)N
InChI:   InChI=1/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.0344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.135 g/mol  logS: -0.67464  SlogP: -0.7768  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.01852e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09793  Sterimol/B3: 4.54581
  Sterimol/B4: 4.54796  Sterimol/L: 8.5821 
 
 Surface and Volume Properties
  Accessible surface: 288.331  Positive charged surface: 216.985  Negative charged surface: 71.3466  Volume: 111.875
  Hydrophobic surface: 30.3543  Hydrophilic surface: 257.9767
 
 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.