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CHEMDIV-ZINC06751421

 MMsINC code: MMs01014401
Type: Neutral
Formula: C20H20N4O3
SMILES:   OC(=O)C1CCCN(C1)C(=O)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C20H20N4O3/c25-19(23-12-6-7-15(14-23)20(26)27)17-13-21-24(16-8-2-1-3-9-16)18(17)22-10-4-5-11-22/h1-5,8-11,13,15H,6-7,12,14H2,(H,26,27)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=85.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -2.35598  SlogP: 2.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113211  Sterimol/B1: 2.98735  Sterimol/B2: 4.16096  Sterimol/B3: 4.49095
  Sterimol/B4: 6.84382  Sterimol/L: 15.0958 
 
 Surface and Volume Properties
  Accessible surface: 592.109  Positive charged surface: 354.816  Negative charged surface: 237.293  Volume: 341.75
  Hydrophobic surface: 438.711  Hydrophilic surface: 153.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01014402
CHEMDIV-ZINC06751421