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PUBCHEM-ZINC05883762

 MMsINC code: MMs03427647
Type: Neutral
Formula: C14H14N4O3
SMILES:   O=C1NC=2N(c3ncccc3C(=O)NC=2C(=C1)CO)CC
InChI:   InChI=1/C14H14N4O3/c1-2-18-12-9(4-3-5-15-12)14(21)17-11-8(7-19)6-10(20)16-13(11)18/h3-6,19H,2,7H2,1H3,(H,16,20)(H,17,21)

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Potential Energy
Epot(MMFF94)=79.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.291 g/mol  logS: -2.31475  SlogP: -0.1311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275553  Sterimol/B1: 1.969  Sterimol/B2: 2.44729  Sterimol/B3: 6.29097
  Sterimol/B4: 6.93039  Sterimol/L: 12.4807 
 
 Surface and Volume Properties
  Accessible surface: 477.235  Positive charged surface: 312.755  Negative charged surface: 164.48  Volume: 254.875
  Hydrophobic surface: 265.887  Hydrophilic surface: 211.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.