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BACHEM-ZINC02561118

 MMsINC code: MMs00484193
Type: Neutral
Formula: C15H18N4O4
SMILES:   OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(=O)N
InChI:   InChI=1/C15H18N4O4/c16-10(14(21)19-12(15(22)23)6-13(17)20)5-8-7-18-11-4-2-1-3-9(8)11/h1-4,7,10,12,18H,5-6,16H2,(H2,17,20)(H,19,21)(H,22,23)/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.333 g/mol  logS: -1.73006  SlogP: -0.51753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863245  Sterimol/B1: 3.03746  Sterimol/B2: 3.13004  Sterimol/B3: 4.4271
  Sterimol/B4: 5.48656  Sterimol/L: 16.0602 
 
 Surface and Volume Properties
  Accessible surface: 556.112  Positive charged surface: 347.543  Negative charged surface: 204.421  Volume: 289
  Hydrophobic surface: 256.49  Hydrophilic surface: 299.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.