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IBS-ZINC03882666

 MMsINC code: MMs01871851
Type: Neutral
Formula: C13H15N3O2
SMILES:   OC(=O)c1c2CCCc2nc2n(ncc12)C(C)C
InChI:   InChI=1/C13H15N3O2/c1-7(2)16-12-9(6-14-16)11(13(17)18)8-4-3-5-10(8)15-12/h6-7H,3-5H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=52.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.73794  SlogP: 2.29454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884174  Sterimol/B1: 2.35495  Sterimol/B2: 4.14101  Sterimol/B3: 4.87676
  Sterimol/B4: 5.78872  Sterimol/L: 12.1877 
 
 Surface and Volume Properties
  Accessible surface: 468.908  Positive charged surface: 322.036  Negative charged surface: 141.541  Volume: 234.875
  Hydrophobic surface: 323.376  Hydrophilic surface: 145.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01871852
IBS-ZINC03882666