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NCID-ZINC05641570

 MMsINC code: MMs02482384
Type: Neutral
Formula: C8H10N4O2
SMILES:   O=[N+]([O-])c1ccc(N=NNCC)cc1
InChI:   InChI=1/C8H10N4O2/c1-2-9-11-10-7-3-5-8(6-4-7)12(13)14/h3-6H,2H2,1H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=49.0844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -2.26855  SlogP: 2.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00979223  Sterimol/B1: 2.37534  Sterimol/B2: 2.3763  Sterimol/B3: 3.72461
  Sterimol/B4: 4.02507  Sterimol/L: 15.0481 
 
 Surface and Volume Properties
  Accessible surface: 409.786  Positive charged surface: 217.741  Negative charged surface: 192.045  Volume: 177.5
  Hydrophobic surface: 282.517  Hydrophilic surface: 127.269
 
 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.