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IBS-ZINC02290893

 MMsINC code: MMs01824992
Type: Neutral
Formula: C19H21N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(CC=C)c1N)cccc3
InChI:   InChI=1/C19H21N5O2/c1-2-9-24-17(20)15(19(25)21-11-12-6-5-10-26-12)16-18(24)23-14-8-4-3-7-13(14)22-16/h2-4,7-8,12H,1,5-6,9-11,20H2,(H,21,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -3.91593  SlogP: 2.5279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876343  Sterimol/B1: 2.23076  Sterimol/B2: 2.52676  Sterimol/B3: 6.33721
  Sterimol/B4: 10.1118  Sterimol/L: 15.7948 
 
 Surface and Volume Properties
  Accessible surface: 641.453  Positive charged surface: 432.091  Negative charged surface: 209.362  Volume: 336.75
  Hydrophobic surface: 450.045  Hydrophilic surface: 191.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.