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IBS-ZINC02304758

MMsINC code: MMs01828160

Type: Neutral
Formula: C19H23N5O3
SMILES:   O1Cc2[nH]c3N=C(NN)N(C(=O)c3c2CC1(CC)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H23N5O3/c1-4-19(2)9-13-14(10-27-19)21-16-15(13)17(25)24(18(22-16)23-20)11-5-7-12(26-3)8-6-11/h5-8,21H,4,9-10,20H2,1-3H3,(H,22,23)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=132.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -3.9505  SlogP: 2.64227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053109  Sterimol/B1: 2.86521  Sterimol/B2: 3.51488  Sterimol/B3: 3.91434
  Sterimol/B4: 7.91815  Sterimol/L: 17.9484 
 
 Surface and Volume Properties
  Accessible surface: 621.778  Positive charged surface: 442.291  Negative charged surface: 179.487  Volume: 345.5
  Hydrophobic surface: 405.262  Hydrophilic surface: 216.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.