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NANOSIN-ZINC01881851

 MMsINC code: MMs02199571
Type: Neutral
Formula: C21H18N4
SMILES:   n1nc(NNc2ccccc2)c2c(cccc2)c1Cc1ccccc1
InChI:   InChI=1/C21H18N4/c1-3-9-16(10-4-1)15-20-18-13-7-8-14-19(18)21(25-23-20)24-22-17-11-5-2-6-12-17/h1-14,22H,15H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.403 g/mol  logS: -5.40059  SlogP: 4.65957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580015  Sterimol/B1: 2.33552  Sterimol/B2: 3.43646  Sterimol/B3: 5.645
  Sterimol/B4: 7.78094  Sterimol/L: 17.104 
 
 Surface and Volume Properties
  Accessible surface: 596.12  Positive charged surface: 312.446  Negative charged surface: 274.001  Volume: 326.625
  Hydrophobic surface: 534.872  Hydrophilic surface: 61.248
 
 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.