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NCID-ZINC01742342

 MMsINC code: MMs02359752
Type: Neutral
Formula: C9H13N3O
SMILES:   OC(CNC(N)=N)c1ccccc1
InChI:   InChI=1/C9H13N3O/c10-9(11)12-6-8(13)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H4,10,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.540057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -1.47644  SlogP: 0.29857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103355  Sterimol/B1: 3.15782  Sterimol/B2: 3.52142  Sterimol/B3: 3.71494
  Sterimol/B4: 3.76166  Sterimol/L: 13.2493 
 
 Surface and Volume Properties
  Accessible surface: 393.547  Positive charged surface: 255.824  Negative charged surface: 137.722  Volume: 179.5
  Hydrophobic surface: 215.946  Hydrophilic surface: 177.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02359753
NCID-ZINC01742342