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PUBCHEM-ZINC03068439

 MMsINC code: MMs02988969
Type: Neutral
Formula: C10H12N2O3
SMILES:   O(C(=O)CNC(=O)c1ccncc1)CC
InChI:   InChI=1/C10H12N2O3/c1-2-15-9(13)7-12-10(14)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=35.4267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -1.00825  SlogP: 0.3745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0118113  Sterimol/B1: 2.37534  Sterimol/B2: 2.3763  Sterimol/B3: 3.90593
  Sterimol/B4: 4.3478  Sterimol/L: 15.6175 
 
 Surface and Volume Properties
  Accessible surface: 430.706  Positive charged surface: 304.52  Negative charged surface: 126.186  Volume: 197.25
  Hydrophobic surface: 302.226  Hydrophilic surface: 128.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.