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MAYBRIDGE-ZINC04262688

 MMsINC code: MMs02162602
Type: Tautomer
Formula: C10H15N3+2
SMILES:   [nH+]1c2n(C=CC=C2)c(C[NH2+]C)c1C
InChI:   InChI=1/C10H13N3/c1-8-9(7-11-2)13-6-4-3-5-10(13)12-8/h3-6,11H,7H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.251 g/mol  logS: -0.77375  SlogP: 0.06772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654226  Sterimol/B1: 2.33035  Sterimol/B2: 2.74716  Sterimol/B3: 2.80822
  Sterimol/B4: 7.70046  Sterimol/L: 11.6997 
 
 Surface and Volume Properties
  Accessible surface: 401.77  Positive charged surface: 318.764  Negative charged surface: 83.0059  Volume: 190.375
  Hydrophobic surface: 297.351  Hydrophilic surface: 104.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs02162601
MAYBRIDGE-ZINC04262688