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TIMTEC-ZINC00061355

 MMsINC code: MMs03945504
Type: Neutral
Formula: C10H12N2O2
SMILES:   O\N=C(\C)/c1ccc(cc1)/C(=N/O)/C
InChI:   InChI=1/C10H12N2O2/c1-7(11-13)9-3-5-10(6-4-9)8(2)12-14/h3-6,13-14H,1-2H3/b11-7-,12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -1.63986  SlogP: 2.083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358415  Sterimol/B1: 2.55733  Sterimol/B2: 2.98257  Sterimol/B3: 3.06943
  Sterimol/B4: 4.79808  Sterimol/L: 12.7469 
 
 Surface and Volume Properties
  Accessible surface: 404.198  Positive charged surface: 246.134  Negative charged surface: 158.064  Volume: 188.5
  Hydrophobic surface: 255.522  Hydrophilic surface: 148.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.