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ENAMINE-ZINC00055507

 MMsINC code: MMs01222625
Type: Tautomer
Formula: C17H19N5O2
SMILES:   O=C1NN=C(C)C1CCC(=O)N\N=C\c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C17H19N5O2/c1-10-14(13-5-3-4-6-15(13)19-10)9-18-21-16(23)8-7-12-11(2)20-22-17(12)24/h3-6,9,12,19H,7-8H2,1-2H3,(H,21,23)(H,22,24)/b18-9+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -3.08052  SlogP: 1.82852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248852  Sterimol/B1: 2.2659  Sterimol/B2: 3.07501  Sterimol/B3: 3.99999
  Sterimol/B4: 6.75098  Sterimol/L: 19.272 
 
 Surface and Volume Properties
  Accessible surface: 604.384  Positive charged surface: 372.165  Negative charged surface: 226.405  Volume: 308.875
  Hydrophobic surface: 393.207  Hydrophilic surface: 211.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01222624
ENAMINE-ZINC00055507