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IFLAB-ZINC04941849

 MMsINC code: MMs02069003
Type: Neutral
Formula: C10H13N7O
SMILES:   O=CN1CCN(CC1)c1ncnc2n(nnc12)C
InChI:   InChI=1/C10H13N7O/c1-15-9-8(13-14-15)10(12-6-11-9)17-4-2-16(7-18)3-5-17/h6-7H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.262 g/mol  logS: -1.0684  SlogP: -0.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045537  Sterimol/B1: 2.87816  Sterimol/B2: 3.07508  Sterimol/B3: 3.34498
  Sterimol/B4: 5.57982  Sterimol/L: 14.0168 
 
 Surface and Volume Properties
  Accessible surface: 448.897  Positive charged surface: 357.576  Negative charged surface: 91.3215  Volume: 221
  Hydrophobic surface: 269.776  Hydrophilic surface: 179.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.