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PUBCHEM-ZINC03602869

 MMsINC code: MMs03019511
Type: Neutral
Formula: C12H18N4O
SMILES:   O=C(NCN1CCN(CC1)C)c1cccnc1
InChI:   InChI=1/C12H18N4O/c1-15-5-7-16(8-6-15)10-14-12(17)11-3-2-4-13-9-11/h2-4,9H,5-8,10H2,1H3,(H,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8295 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: 0.0794969  Sterimol/B1: 2.4529  Sterimol/B2: 2.98105  Sterimol/B3: 3.99837
  Sterimol/B4: 5.72664  Sterimol/L: 15.1907 
 
 Surface and Volume Properties
  Accessible surface: 468.481  Positive charged surface: 392.946  Negative charged surface: 75.5341  Volume: 236.875
  Hydrophobic surface: 401.596  Hydrophilic surface: 66.885
 
 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


MMs03019512
PUBCHEM-ZINC03602869