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ASINEX-ZINC00270472

 MMsINC code: MMs00104401
Type: Neutral
Formula: C12H19N7
SMILES:   n1c(nc(nc1NC(C)C)NCC)N(CC=C)C#N
InChI:   InChI=1/C12H19N7/c1-5-7-19(8-13)12-17-10(14-6-2)16-11(18-12)15-9(3)4/h5,9H,1,6-7H2,2-4H3,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-76.0807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.333 g/mol  logS: -3.68694  SlogP: 1.59718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783311  Sterimol/B1: 1.969  Sterimol/B2: 2.99187  Sterimol/B3: 3.67302
  Sterimol/B4: 10.8244  Sterimol/L: 14.485 
 
 Surface and Volume Properties
  Accessible surface: 545.688  Positive charged surface: 377.246  Negative charged surface: 168.442  Volume: 267.625
  Hydrophobic surface: 275.013  Hydrophilic surface: 270.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.