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IBS-ZINC00528600

 MMsINC code: MMs01747055
Type: Neutral
Formula: C8H11N5
SMILES:   [nH]1c(nnc1-n1nc(cc1C)C)C
InChI:   InChI=1/C8H11N5/c1-5-4-6(2)13(12-5)8-9-7(3)10-11-8/h4H,1-3H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -1.3581  SlogP: 0.91566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231011  Sterimol/B1: 2.38388  Sterimol/B2: 2.51219  Sterimol/B3: 2.51423
  Sterimol/B4: 6.48239  Sterimol/L: 12.5172 
 
 Surface and Volume Properties
  Accessible surface: 389.96  Positive charged surface: 246.622  Negative charged surface: 143.339  Volume: 173
  Hydrophobic surface: 315.082  Hydrophilic surface: 74.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.