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CHEMBRIDGE-ZINC04058435

 MMsINC code: MMs00761009
Type: Neutral
Formula: C13H18N4O2
SMILES:   O=C(N)C1CCN(CC1)CC(=O)Nc1ncccc1
InChI:   InChI=1/C13H18N4O2/c14-13(19)10-4-7-17(8-5-10)9-12(18)16-11-3-1-2-6-15-11/h1-3,6,10H,4-5,7-9H2,(H2,14,19)(H,15,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -1.1254  SlogP: 0.2174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369437  Sterimol/B1: 2.9768  Sterimol/B2: 3.43377  Sterimol/B3: 4.12842
  Sterimol/B4: 4.34806  Sterimol/L: 15.9617 
 
 Surface and Volume Properties
  Accessible surface: 498.153  Positive charged surface: 371.539  Negative charged surface: 126.615  Volume: 251.125
  Hydrophobic surface: 344.723  Hydrophilic surface: 153.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00761010
CHEMBRIDGE-ZINC04058435