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ASINEX-ZINC00186932

 MMsINC code: MMs00087814
Type: Neutral
Formula: C18H18N4O3
SMILES:   O=C(CN1c2c(N(CCC)C1=N)cccc2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H18N4O3/c1-2-11-20-15-5-3-4-6-16(15)21(18(20)19)12-17(23)13-7-9-14(10-8-13)22(24)25/h3-10,19H,2,11-12H2,1H3/b19-18+

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Potential Energy
Epot(MMFF94)=89.0134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -5.01379  SlogP: 3.44887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577576  Sterimol/B1: 2.40458  Sterimol/B2: 3.43845  Sterimol/B3: 4.01356
  Sterimol/B4: 8.33249  Sterimol/L: 17.9298 
 
 Surface and Volume Properties
  Accessible surface: 583.088  Positive charged surface: 312.029  Negative charged surface: 271.059  Volume: 315.5
  Hydrophobic surface: 400.65  Hydrophilic surface: 182.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.