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PUBCHEM-ZINC06521344

 MMsINC code: MMs03779740
Type: Neutral
Formula: C14H17N3O4
SMILES:   O1C(CO)C(n2cccc2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C14H17N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(11(8-18)21-12)16-4-2-3-5-16/h2-5,7,10-12,18H,6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -0.62702  SlogP: 0.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125323  Sterimol/B1: 2.90864  Sterimol/B2: 3.0118  Sterimol/B3: 4.46679
  Sterimol/B4: 6.37464  Sterimol/L: 14.7603 
 
 Surface and Volume Properties
  Accessible surface: 506.467  Positive charged surface: 314.651  Negative charged surface: 191.816  Volume: 264.375
  Hydrophobic surface: 320.594  Hydrophilic surface: 185.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.