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PUBCHEM-ZINC02007839

 MMsINC code: MMs02847297
Type: Neutral
Formula: C12H18N4O
SMILES:   O=C(NCN1CCN(CC1)C)c1ccncc1
InChI:   InChI=1/C12H18N4O/c1-15-6-8-16(9-7-15)10-14-12(17)11-2-4-13-5-3-11/h2-5H,6-10H2,1H3,(H,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.303 g/mol  logS: 0.07701  SlogP: 0.0163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913615  Sterimol/B1: 2.49782  Sterimol/B2: 3.22227  Sterimol/B3: 4.17732
  Sterimol/B4: 5.50227  Sterimol/L: 14.6693 
 
 Surface and Volume Properties
  Accessible surface: 467.707  Positive charged surface: 396.43  Negative charged surface: 71.2764  Volume: 235.875
  Hydrophobic surface: 401.203  Hydrophilic surface: 66.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02847298
PUBCHEM-ZINC02007839