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NCID-ZINC01866231

 MMsINC code: MMs02375265
Type: Neutral
Formula: C13H14N2O3
SMILES:   Oc1c2NC(=O)C3N(CCC3)C(=O)c2ccc1C
InChI:   InChI=1/C13H14N2O3/c1-7-4-5-8-10(11(7)16)14-12(17)9-3-2-6-15(9)13(8)18/h4-5,9,16H,2-3,6H2,1H3,(H,14,17)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.12685  SlogP: 1.25732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709902  Sterimol/B1: 2.72828  Sterimol/B2: 3.59185  Sterimol/B3: 4.21444
  Sterimol/B4: 4.57507  Sterimol/L: 13.3104 
 
 Surface and Volume Properties
  Accessible surface: 435.757  Positive charged surface: 288.628  Negative charged surface: 147.129  Volume: 225
  Hydrophobic surface: 309.029  Hydrophilic surface: 126.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.