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ASINEX-ZINC04985429

 MMsINC code: MMs00422654
Type: Neutral
Formula: C10H14N4O2
SMILES:   O=C(NCCCNC(=O)C)c1nccnc1
InChI:   InChI=1/C10H14N4O2/c1-8(15)12-3-2-4-14-10(16)9-7-11-5-6-13-9/h5-7H,2-4H2,1H3,(H,12,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.248 g/mol  logS: 0.45065  SlogP: -0.2674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123137  Sterimol/B1: 2.37507  Sterimol/B2: 2.37551  Sterimol/B3: 3.35358
  Sterimol/B4: 4.83379  Sterimol/L: 16.9656 
 
 Surface and Volume Properties
  Accessible surface: 464.488  Positive charged surface: 354.227  Negative charged surface: 110.262  Volume: 215.125
  Hydrophobic surface: 324.107  Hydrophilic surface: 140.381
 
 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.