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PUBCHEM-ZINC06691950

 MMsINC code: MMs03839509
Type: Neutral
Formula: C15H15N5O3
SMILES:   O=C(NNC(=C)c1ccc([N+](=O)[O-])cc1)c1n[nH]c(c1)C1CC1
InChI:   InChI=1/C15H15N5O3/c1-9(10-4-6-12(7-5-10)20(22)23)16-19-15(21)14-8-13(17-18-14)11-2-3-11/h4-8,11,16H,1-3H2,(H,17,18)(H,19,21)

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Potential Energy
Epot(MMFF94)=115.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.317 g/mol  logS: -3.55206  SlogP: 2.1006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00770573  Sterimol/B1: 2.2288  Sterimol/B2: 2.75047  Sterimol/B3: 2.76958
  Sterimol/B4: 5.9888  Sterimol/L: 19.897 
 
 Surface and Volume Properties
  Accessible surface: 567.749  Positive charged surface: 266.004  Negative charged surface: 301.745  Volume: 284.625
  Hydrophobic surface: 294.955  Hydrophilic surface: 272.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.