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ENAMINE-ZINC05257551

 MMsINC code: MMs01602712
Type: Neutral
Formula: C9H10N3O3-
SMILES:   O=[N+]([O-])c1cc(\C=N\N(C)C)c([O-])cc1
InChI:   InChI=1/C9H11N3O3/c1-11(2)10-6-7-5-8(12(14)15)3-4-9(7)13/h3-6,13H,1-2H3/p-1/b10-6+

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Potential Energy
Epot(MMFF94)=53.1534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.197 g/mol  logS: -1.94736  SlogP: 1.6341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564354  Sterimol/B1: 2.4562  Sterimol/B2: 3.91928  Sterimol/B3: 4.06537
  Sterimol/B4: 6.14076  Sterimol/L: 12.4277 
 
 Surface and Volume Properties
  Accessible surface: 416.592  Positive charged surface: 242.674  Negative charged surface: 173.917  Volume: 187.75
  Hydrophobic surface: 286.787  Hydrophilic surface: 129.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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


MMs01602713
ENAMINE-ZINC05257551