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PUBCHEM-ZINC05908205

 MMsINC code: MMs03439759
Type: Neutral
Formula: C17H18N4O3
SMILES:   OC=1NC(=O)NC(=O)C=1\C=N\C(Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C17H18N4O3/c1-2-11(7-10-8-19-14-6-4-3-5-12(10)14)18-9-13-15(22)20-17(24)21-16(13)23/h3-6,8-9,11,19H,2,7H2,1H3,(H3,20,21,22,23,24)/b18-9+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -3.1615  SlogP: 2.16877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265934  Sterimol/B1: 2.30892  Sterimol/B2: 3.86514  Sterimol/B3: 4.48749
  Sterimol/B4: 9.48249  Sterimol/L: 12.6372 
 
 Surface and Volume Properties
  Accessible surface: 539.913  Positive charged surface: 353.512  Negative charged surface: 183.698  Volume: 304.625
  Hydrophobic surface: 303.318  Hydrophilic surface: 236.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.