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KEYORGANICS-ZINC01401885

 MMsINC code: MMs02107031
Type: Neutral
Formula: C13H12N4O
SMILES:   O(C)c1ccnc(NCc2cccnc2)c1C#N
InChI:   InChI=1/C13H12N4O/c1-18-12-4-6-16-13(11(12)7-14)17-9-10-3-2-5-15-8-10/h2-6,8H,9H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -1.14553  SlogP: 2.23538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052244  Sterimol/B1: 3.46355  Sterimol/B2: 3.76996  Sterimol/B3: 4.26341
  Sterimol/B4: 5.32528  Sterimol/L: 15.4787 
 
 Surface and Volume Properties
  Accessible surface: 480.044  Positive charged surface: 351.153  Negative charged surface: 128.892  Volume: 232
  Hydrophobic surface: 362.158  Hydrophilic surface: 117.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.