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PUBCHEM-ZINC01292929

 MMsINC code: MMs02795831
Type: Neutral
Formula: C13H15N3O2
SMILES:   OC(=O)c1c2c(ncnc2NC(CC)C)ccc1
InChI:   InChI=1/C13H15N3O2/c1-3-8(2)16-12-11-9(13(17)18)5-4-6-10(11)14-7-15-12/h4-8H,3H2,1-2H3,(H,17,18)(H,14,15,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -3.06773  SlogP: 2.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157846  Sterimol/B1: 2.04999  Sterimol/B2: 3.81865  Sterimol/B3: 5.51373
  Sterimol/B4: 6.1033  Sterimol/L: 12.3662 
 
 Surface and Volume Properties
  Accessible surface: 446.717  Positive charged surface: 285.929  Negative charged surface: 155.96  Volume: 234.5
  Hydrophobic surface: 278.525  Hydrophilic surface: 168.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02795832
PUBCHEM-ZINC01292929