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ENAMINE-ZINC03410579

 MMsINC code: MMs01425462
Type: Neutral
Formula: C15H15N3O4
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1C(O)=O)CCC#N
InChI:   InChI=1/C15H15N3O4/c1-21-12-5-4-10(8-13(12)22-2)14-11(15(19)20)9-18(17-14)7-3-6-16/h4-5,8-9H,3,7H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=69.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -2.43956  SlogP: 2.44558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749991  Sterimol/B1: 2.51418  Sterimol/B2: 4.45118  Sterimol/B3: 5.6863
  Sterimol/B4: 6.3906  Sterimol/L: 16.7738 
 
 Surface and Volume Properties
  Accessible surface: 560.103  Positive charged surface: 400.326  Negative charged surface: 159.777  Volume: 278.625
  Hydrophobic surface: 348.954  Hydrophilic surface: 211.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01425463
ENAMINE-ZINC03410579