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NCID-ZINC01703664

 MMsINC code: MMs02332687
Type: Tautomer
Formula: C9H13N5
SMILES:   N(=NN(C)C)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C9H13N5/c1-14(2)13-12-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3,(H3,10,11)/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -1.67957  SlogP: 1.53097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00922191  Sterimol/B1: 2.37215  Sterimol/B2: 2.51492  Sterimol/B3: 3.6593
  Sterimol/B4: 4.1496  Sterimol/L: 13.5501 
 
 Surface and Volume Properties
  Accessible surface: 419.151  Positive charged surface: 299.619  Negative charged surface: 119.531  Volume: 192
  Hydrophobic surface: 306.539  Hydrophilic surface: 112.612
 
 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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Parent related molecule:


MMs02332686
NCID-ZINC01703664