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ASINEX-ZINC00313421

 MMsINC code: MMs00116557
Type: Neutral
Formula: C11H13N3O
SMILES:   O=C1n2nc(cc2NC2=C1CCCC2)C
InChI:   InChI=1/C11H13N3O/c1-7-6-10-12-9-5-3-2-4-8(9)11(15)14(10)13-7/h6,12H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -1.88282  SlogP: 2.08532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034426  Sterimol/B1: 2.93597  Sterimol/B2: 2.94718  Sterimol/B3: 4.05169
  Sterimol/B4: 4.17442  Sterimol/L: 12.8656 
 
 Surface and Volume Properties
  Accessible surface: 399.812  Positive charged surface: 259.264  Negative charged surface: 140.548  Volume: 195.375
  Hydrophobic surface: 320.408  Hydrophilic surface: 79.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.