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NANOSIN-ZINC04756692

 MMsINC code: MMs02212477
Type: Neutral
Formula: C21H22N6O
SMILES:   O=C(N\N=C(/Cn1nnc2c1cccc2)\C)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H22N6O/c1-15(14-27-20-11-5-4-10-19(20)24-26-27)23-25-21(28)12-6-7-16-13-22-18-9-3-2-8-17(16)18/h2-5,8-11,13,22H,6-7,12,14H2,1H3,(H,25,28)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.448 g/mol  logS: -3.9716  SlogP: 3.69397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355703  Sterimol/B1: 2.41089  Sterimol/B2: 3.72701  Sterimol/B3: 5.08012
  Sterimol/B4: 5.50662  Sterimol/L: 21.7412 
 
 Surface and Volume Properties
  Accessible surface: 678.729  Positive charged surface: 392.962  Negative charged surface: 281.093  Volume: 362.875
  Hydrophobic surface: 509.969  Hydrophilic surface: 168.76
 
 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.