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NANOSIN-ZINC04750453

 MMsINC code: MMs02211705
Type: Neutral
Formula: C19H16ClN5O2
SMILES:   Clc1ccccc1C(=O)NCC(=O)N\N=C\c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C19H16ClN5O2/c20-16-9-5-4-8-15(16)19(27)21-12-17(26)24-22-10-14-11-23-25-18(14)13-6-2-1-3-7-13/h1-11H,12H2,(H,21,27)(H,23,25)(H,24,26)/b22-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.823 g/mol  logS: -5.27623  SlogP: 2.6102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162989  Sterimol/B1: 2.57098  Sterimol/B2: 2.9465  Sterimol/B3: 3.16414
  Sterimol/B4: 7.86509  Sterimol/L: 18.8711 
 
 Surface and Volume Properties
  Accessible surface: 637.875  Positive charged surface: 356.241  Negative charged surface: 281.634  Volume: 344.375
  Hydrophobic surface: 451.365  Hydrophilic surface: 186.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.