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PUBCHEM-ZINC00435386

 MMsINC code: MMs02683269
Type: Neutral
Formula: C16H18N4O3
SMILES:   O(C)c1cc(ccc1O)\C=N\NC(=O)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C16H18N4O3/c1-23-14-8-10(6-7-13(14)21)9-17-20-16(22)15-11-4-2-3-5-12(11)18-19-15/h6-9,21H,2-5H2,1H3,(H,18,19)(H,20,22)/b17-9+

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Potential Energy
Epot(MMFF94)=96.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -2.90435  SlogP: 1.76654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938806  Sterimol/B1: 2.53188  Sterimol/B2: 2.9421  Sterimol/B3: 2.95041
  Sterimol/B4: 6.75798  Sterimol/L: 18.6095 
 
 Surface and Volume Properties
  Accessible surface: 582.086  Positive charged surface: 433.146  Negative charged surface: 148.94  Volume: 294.125
  Hydrophobic surface: 381.195  Hydrophilic surface: 200.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.