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NCID-ZINC05822718

 MMsINC code: MMs02502622
Type: Neutral
Formula: C12H15N3O
SMILES:   O1CCCC1n1nc2cc(C)c(cc2n1)C
InChI:   InChI=1/C12H15N3O/c1-8-6-10-11(7-9(8)2)14-15(13-10)12-4-3-5-16-12/h6-7,12H,3-5H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.57426  SlogP: 2.45264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431626  Sterimol/B1: 2.41764  Sterimol/B2: 2.9183  Sterimol/B3: 3.39802
  Sterimol/B4: 5.7686  Sterimol/L: 13.4871 
 
 Surface and Volume Properties
  Accessible surface: 439.917  Positive charged surface: 296.897  Negative charged surface: 143.02  Volume: 214
  Hydrophobic surface: 376.368  Hydrophilic surface: 63.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.