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PUBCHEM-ZINC01631493

 MMsINC code: MMs02816953
Type: Neutral
Formula: C11H11N5O
SMILES:   O=C1CCC(n2c3ncnc(N)c3nc2)C=C1
InChI:   InChI=1/C11H11N5O/c12-10-9-11(14-5-13-10)16(6-15-9)7-1-3-8(17)4-2-7/h1,3,5-7H,2,4H2,(H2,12,13,14)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.243 g/mol  logS: -2.46779  SlogP: 0.9642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100629  Sterimol/B1: 2.50602  Sterimol/B2: 3.2181  Sterimol/B3: 3.82051
  Sterimol/B4: 5.78588  Sterimol/L: 13.8322 
 
 Surface and Volume Properties
  Accessible surface: 423.463  Positive charged surface: 293.614  Negative charged surface: 129.849  Volume: 207.25
  Hydrophobic surface: 207.665  Hydrophilic surface: 215.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.