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IFLAB-ZINC05250476

 MMsINC code: MMs02082117
Type: Neutral
Formula: C12H19N7O
SMILES:   O1CCN(CC1)CCNc1ncnc2n(nnc12)CC
InChI:   InChI=1/C12H19N7O/c1-2-19-12-10(16-17-19)11(14-9-15-12)13-3-4-18-5-7-20-8-6-18/h9H,2-8H2,1H3,(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.332 g/mol  logS: -1.34233  SlogP: 0.2517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316911  Sterimol/B1: 2.3755  Sterimol/B2: 3.28078  Sterimol/B3: 3.99487
  Sterimol/B4: 5.0168  Sterimol/L: 17.592 
 
 Surface and Volume Properties
  Accessible surface: 529.273  Positive charged surface: 428.472  Negative charged surface: 100.802  Volume: 266.25
  Hydrophobic surface: 357.747  Hydrophilic surface: 171.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02082118
IFLAB-ZINC05250476