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PUBCHEM-ZINC01674413

 MMsINC code: MMs02818525
Type: Neutral
Formula: C10H12N4O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)\C=C\C)C
InChI:   InChI=1/C10H12N4O2/c1-4-5-6-11-7-8(12-6)13(2)10(16)14(3)9(7)15/h4-5H,1-3H3,(H,11,12)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.1697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -1.42633  SlogP: 1.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153605  Sterimol/B1: 2.3748  Sterimol/B2: 2.51272  Sterimol/B3: 4.41906
  Sterimol/B4: 4.65133  Sterimol/L: 13.7679 
 
 Surface and Volume Properties
  Accessible surface: 434.601  Positive charged surface: 315.948  Negative charged surface: 118.653  Volume: 203.875
  Hydrophobic surface: 296.421  Hydrophilic surface: 138.18
 
 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: no related molecules available.