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ASINEX-ZINC04902943

 MMsINC code: MMs00399694
Type: Neutral
Formula: C18H19N5O3
SMILES:   o1cccc1C(=O)N\C(=C/c1[nH]ccc1)\C(=O)NCCCn1ccnc1
InChI:   InChI=1/C18H19N5O3/c24-17(21-7-3-9-23-10-8-19-13-23)15(12-14-4-1-6-20-14)22-18(25)16-5-2-11-26-16/h1-2,4-6,8,10-13,20H,3,7,9H2,(H,21,24)(H,22,25)/b15-12-

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Potential Energy
Epot(MMFF94)=75.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -2.8849  SlogP: 2.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356359  Sterimol/B1: 2.49281  Sterimol/B2: 3.28832  Sterimol/B3: 3.87961
  Sterimol/B4: 8.94682  Sterimol/L: 18.7473 
 
 Surface and Volume Properties
  Accessible surface: 642.08  Positive charged surface: 391.707  Negative charged surface: 250.372  Volume: 333.625
  Hydrophobic surface: 498.1  Hydrophilic surface: 143.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.