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CHEMSTAR-ZINC00333411

 MMsINC code: MMs01074717
Type: Neutral
Formula: C13H14N6O3
SMILES:   O=C1N(CC(C1)c1ccccc1)Cc1[nH]nc(n1)N[N+](=O)[O-]
InChI:   InChI=1/C13H14N6O3/c20-12-6-10(9-4-2-1-3-5-9)7-18(12)8-11-14-13(16-15-11)17-19(21)22/h1-5,10H,6-8H2,(H2,14,15,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=23.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.294 g/mol  logS: -2.67929  SlogP: 1.1908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0842555  Sterimol/B1: 3.4874  Sterimol/B2: 3.58822  Sterimol/B3: 4.39729
  Sterimol/B4: 5.00625  Sterimol/L: 17.218 
 
 Surface and Volume Properties
  Accessible surface: 527.053  Positive charged surface: 292.581  Negative charged surface: 234.473  Volume: 260.5
  Hydrophobic surface: 290.722  Hydrophilic surface: 236.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.