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NCID-ZINC01598643

 MMsINC code: MMs02252127
Type: Neutral
Formula: C12H15N3O
SMILES:   O(C)c1cc2c([nH]c(C)c2CC(N)=N)cc1
InChI:   InChI=1/C12H15N3O/c1-7-9(6-12(13)14)10-5-8(16-2)3-4-11(10)15-7/h3-5,15H,6H2,1-2H3,(H3,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.5529  SlogP: 1.96336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061509  Sterimol/B1: 3.03679  Sterimol/B2: 3.04605  Sterimol/B3: 3.36846
  Sterimol/B4: 6.14692  Sterimol/L: 12.2961 
 
 Surface and Volume Properties
  Accessible surface: 436.417  Positive charged surface: 305.739  Negative charged surface: 127.698  Volume: 216.375
  Hydrophobic surface: 298.562  Hydrophilic surface: 137.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02252128
NCID-ZINC01598643