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MAYBRIDGE-ZINC00141552

 MMsINC code: MMs02139635
Type: Neutral
Formula: C11H15N5
SMILES:   n1n2c(N=CN3CCN=C23)cc1C(C)(C)C
InChI:   InChI=1/C11H15N5/c1-11(2,3)8-6-9-13-7-15-5-4-12-10(15)16(9)14-8/h6-7H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.276 g/mol  logS: -1.86776  SlogP: 1.3737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706559  Sterimol/B1: 2.21185  Sterimol/B2: 3.81844  Sterimol/B3: 4.13861
  Sterimol/B4: 4.8919  Sterimol/L: 12.6059 
 
 Surface and Volume Properties
  Accessible surface: 433.748  Positive charged surface: 314.182  Negative charged surface: 119.566  Volume: 214.875
  Hydrophobic surface: 285.542  Hydrophilic surface: 148.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.