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NANOSIN-ZINC00192003

 MMsINC code: MMs02190514
Type: Neutral
Formula: C12H9N3O2
SMILES:   O=C1N(N)C(=O)c2c3c1ccc(N)c3ccc2
InChI:   InChI=1/C12H9N3O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(16)15(14)12(8)17/h1-5H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.223 g/mol  logS: -3.61941  SlogP: 0.8917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00296298  Sterimol/B1: 2.10388  Sterimol/B2: 2.16497  Sterimol/B3: 2.49757
  Sterimol/B4: 7.48875  Sterimol/L: 11.7322 
 
 Surface and Volume Properties
  Accessible surface: 389.127  Positive charged surface: 214.869  Negative charged surface: 163.187  Volume: 199
  Hydrophobic surface: 200.32  Hydrophilic surface: 188.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.