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IFLAB-ZINC00088637

 MMsINC code: MMs01973552
Type: Neutral
Formula: C13H12N4O3
SMILES:   O=C1Nc2[nH]nc(c2C(C1)c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C13H12N4O3/c1-7-12-9(6-11(18)14-13(12)16-15-7)8-4-2-3-5-10(8)17(19)20/h2-5,9H,6H2,1H3,(H2,14,15,16,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=95.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.264 g/mol  logS: -3.14614  SlogP: 2.10042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2894  Sterimol/B1: 2.40404  Sterimol/B2: 4.35169  Sterimol/B3: 4.83708
  Sterimol/B4: 6.97428  Sterimol/L: 11.6052 
 
 Surface and Volume Properties
  Accessible surface: 438.592  Positive charged surface: 222.449  Negative charged surface: 216.142  Volume: 233.375
  Hydrophobic surface: 236.271  Hydrophilic surface: 202.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.