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CHEMSTAR-ZINC04066943

 MMsINC code: MMs01095597
Type: Neutral
Formula: C11H12N4O
SMILES:   Oc1ccc(cc1N=Nc1[nH]nc(c1)C)C
InChI:   InChI=1/C11H12N4O/c1-7-3-4-10(16)9(5-7)13-15-11-6-8(2)12-14-11/h3-6,16H,1-2H3,(H,12,14)/b15-13+

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Potential Energy
Epot(MMFF94)=51.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -2.45034  SlogP: 3.14754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00999554  Sterimol/B1: 2.06449  Sterimol/B2: 2.1037  Sterimol/B3: 2.52659
  Sterimol/B4: 7.10617  Sterimol/L: 14.5677 
 
 Surface and Volume Properties
  Accessible surface: 455.616  Positive charged surface: 267.286  Negative charged surface: 188.33  Volume: 207.625
  Hydrophobic surface: 355.947  Hydrophilic surface: 99.669
 
 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.