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CHEMBRIDGE-ZINC00200917

 MMsINC code: MMs00595176
Type: Neutral
Formula: C12H15N3O2
SMILES:   O(CC(=O)NC(C)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C12H15N3O2/c1-8(13-11(16)7-17-2)12-14-9-5-3-4-6-10(9)15-12/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.271 g/mol  logS: -2.25238  SlogP: 1.482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488432  Sterimol/B1: 2.25952  Sterimol/B2: 2.4327  Sterimol/B3: 4.0601
  Sterimol/B4: 6.39183  Sterimol/L: 16.2045 
 
 Surface and Volume Properties
  Accessible surface: 485.783  Positive charged surface: 338.291  Negative charged surface: 147.491  Volume: 226.5
  Hydrophobic surface: 371.286  Hydrophilic surface: 114.497
 
 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: no related molecules available.