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IBS-ZINC05253622

MMsINC code: MMs01935227

Type: Tautomer
Formula: C18H25N5
SMILES:   [nH]1c2c(ncnc2NCCN(C(C)C)C(C)C)c2c1cccc2
InChI:   InChI=1/C18H25N5/c1-12(2)23(13(3)4)10-9-19-18-17-16(20-11-21-18)14-7-5-6-8-15(14)22-17/h5-8,11-13,22H,9-10H2,1-4H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.433 g/mol  logS: -3.70757  SlogP: 3.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472304  Sterimol/B1: 2.56134  Sterimol/B2: 3.86097  Sterimol/B3: 4.08036
  Sterimol/B4: 7.41082  Sterimol/L: 17.6497 
 
 Surface and Volume Properties
  Accessible surface: 580.377  Positive charged surface: 391.256  Negative charged surface: 183.388  Volume: 317.125
  Hydrophobic surface: 412.025  Hydrophilic surface: 168.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs01935226
IBS-ZINC05253622