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NCID-ZINC01625222

 MMsINC code: MMs02272037
Type: Neutral
Formula: C13H13N3O3
SMILES:   O=C1N=C(N)C=CN1CCOC(=O)c1ccccc1
InChI:   InChI=1/C13H13N3O3/c14-11-6-7-16(13(18)15-11)8-9-19-12(17)10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.68389  SlogP: 1.1499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090824  Sterimol/B1: 3.17996  Sterimol/B2: 3.43426  Sterimol/B3: 3.60235
  Sterimol/B4: 6.25095  Sterimol/L: 13.4487 
 
 Surface and Volume Properties
  Accessible surface: 479.168  Positive charged surface: 290.668  Negative charged surface: 188.5  Volume: 239.125
  Hydrophobic surface: 322.575  Hydrophilic surface: 156.593
 
 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.