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NCID-ZINC01707681

 MMsINC code: MMs02335831
Type: Neutral
Formula: C12H13N3O4
SMILES:   OC(=O)C1N(\N=C/c2cc([N+](=O)[O-])ccc2)CCC1
InChI:   InChI=1/C12H13N3O4/c16-12(17)11-5-2-6-14(11)13-8-9-3-1-4-10(7-9)15(18)19/h1,3-4,7-8,11H,2,5-6H2,(H,16,17)/b13-8-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=145.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.253 g/mol  logS: -2.59708  SlogP: 1.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211232  Sterimol/B1: 2.41287  Sterimol/B2: 3.67698  Sterimol/B3: 3.99547
  Sterimol/B4: 5.95712  Sterimol/L: 12.1165 
 
 Surface and Volume Properties
  Accessible surface: 446.96  Positive charged surface: 244.176  Negative charged surface: 202.784  Volume: 229.75
  Hydrophobic surface: 246.016  Hydrophilic surface: 200.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02335832
NCID-ZINC01707681