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PUBCHEM-ZINC05582383

 MMsINC code: MMs03313724
Type: Neutral
Formula: C13H12N4O2
SMILES:   O=C1NC(C)=C(C(=O)N)C(C1C#N)c1ccncc1
InChI:   InChI=1/C13H12N4O2/c1-7-10(12(15)18)11(8-2-4-16-5-3-8)9(6-14)13(19)17-7/h2-5,9,11H,1H3,(H2,15,18)(H,17,19)/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -1.35847  SlogP: 0.194084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347171  Sterimol/B1: 2.81348  Sterimol/B2: 4.41062  Sterimol/B3: 4.75304
  Sterimol/B4: 5.84672  Sterimol/L: 10.8692 
 
 Surface and Volume Properties
  Accessible surface: 442.805  Positive charged surface: 282.924  Negative charged surface: 159.881  Volume: 230
  Hydrophobic surface: 223.412  Hydrophilic surface: 219.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.