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ENAMINE-ZINC02924371

 MMsINC code: MMs01288553
Type: Neutral
Formula: C9H12N4O2
SMILES:   ONC=1C2=NC(N=C2C(NO)=CC=1)(C)C
InChI:   InChI=1/C9H12N4O2/c1-9(2)10-7-5(12-14)3-4-6(13-15)8(7)11-9/h3-4,12-15H,1-2H3

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Potential Energy
Epot(MMFF94)=73.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -1.58308  SlogP: 0.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117935  Sterimol/B1: 2.37113  Sterimol/B2: 4.87912  Sterimol/B3: 5.75256
  Sterimol/B4: 5.75554  Sterimol/L: 9.98627 
 
 Surface and Volume Properties
  Accessible surface: 414.677  Positive charged surface: 274.461  Negative charged surface: 140.216  Volume: 189.125
  Hydrophobic surface: 184.88  Hydrophilic surface: 229.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.