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ACDBLOCKS-ZINC04234666

 MMsINC code: MMs00001968
Type: Neutral
Formula: C11H13N3
SMILES:   [nH]1nc(cc1N)-c1cc(C)c(cc1)C
InChI:   InChI=1/C11H13N3/c1-7-3-4-9(5-8(7)2)10-6-11(12)14-13-10/h3-6H,1-2H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -3.19608  SlogP: 2.27574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112234  Sterimol/B1: 2.14715  Sterimol/B2: 2.51054  Sterimol/B3: 3.19598
  Sterimol/B4: 5.10361  Sterimol/L: 13.2346 
 
 Surface and Volume Properties
  Accessible surface: 409.149  Positive charged surface: 248.056  Negative charged surface: 161.093  Volume: 193.125
  Hydrophobic surface: 281.473  Hydrophilic surface: 127.676
 
 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: no related molecules available.