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PUBCHEM-ZINC01621230

 MMsINC code: MMs02816480
Type: Neutral
Formula: C11H14N4O2
SMILES:   O=C1N(C\C=C\C)C(=O)N(c2ncn(c12)C)C
InChI:   InChI=1/C11H14N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h4-5,7H,6H2,1-3H3/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -1.51496  SlogP: 1.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940186  Sterimol/B1: 2.42077  Sterimol/B2: 3.76003  Sterimol/B3: 4.52541
  Sterimol/B4: 5.9507  Sterimol/L: 13.4619 
 
 Surface and Volume Properties
  Accessible surface: 452.597  Positive charged surface: 353.219  Negative charged surface: 99.378  Volume: 222.25
  Hydrophobic surface: 338.715  Hydrophilic surface: 113.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.