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ACROSORGANICS-ZINC00113379

 MMsINC code: MMs00004042
Type: Neutral
Formula: C8H11N3O
SMILES:   O=C(N)c1c(cc(nc1N)C)C
InChI:   InChI=1/C8H11N3O/c1-4-3-5(2)11-7(9)6(4)8(10)12/h3H,1-2H3,(H2,9,11)(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: -1.19831  SlogP: 0.37954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813356  Sterimol/B1: 2.23064  Sterimol/B2: 3.0096  Sterimol/B3: 3.12779
  Sterimol/B4: 7.0731  Sterimol/L: 10.7027 
 
 Surface and Volume Properties
  Accessible surface: 364.054  Positive charged surface: 239.674  Negative charged surface: 124.38  Volume: 161
  Hydrophobic surface: 194.761  Hydrophilic surface: 169.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.