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NANOSIN-ZINC00252544

 MMsINC code: MMs02191736
Type: Neutral
Formula: C19H19N5O2
SMILES:   Oc1c(cccc1\C=N\NC(=O)CCn1nnc2c1cccc2)CC=C
InChI:   InChI=1/C19H19N5O2/c1-2-6-14-7-5-8-15(19(14)26)13-20-22-18(25)11-12-24-17-10-4-3-9-16(17)21-23-24/h2-5,7-10,13,26H,1,6,11-12H2,(H,22,25)/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.394 g/mol  logS: -3.90851  SlogP: 2.67217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454867  Sterimol/B1: 2.27218  Sterimol/B2: 3.71927  Sterimol/B3: 4.63661
  Sterimol/B4: 7.87515  Sterimol/L: 19.6675 
 
 Surface and Volume Properties
  Accessible surface: 644.176  Positive charged surface: 380.897  Negative charged surface: 263.279  Volume: 338.25
  Hydrophobic surface: 435.966  Hydrophilic surface: 208.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.