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KEYORGANICS-ZINC04107830

 MMsINC code: MMs02123889
Type: Neutral
Formula: C13H13N5O2
SMILES:   O=C1N(CCCCn2ncnn2)C(=O)c2c1cccc2
InChI:   InChI=1/C13H13N5O2/c19-12-10-5-1-2-6-11(10)13(20)17(12)7-3-4-8-18-15-9-14-16-18/h1-2,5-6,9H,3-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.28 g/mol  logS: -1.9772  SlogP: 1.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359419  Sterimol/B1: 2.53315  Sterimol/B2: 3.24974  Sterimol/B3: 3.73113
  Sterimol/B4: 4.75163  Sterimol/L: 17.1474 
 
 Surface and Volume Properties
  Accessible surface: 504.286  Positive charged surface: 297.509  Negative charged surface: 206.777  Volume: 245.25
  Hydrophobic surface: 320.203  Hydrophilic surface: 184.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.