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ENAMINE-ZINC04829859

 MMsINC code: MMs01554835
Type: Tautomer
Formula: C19H20N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)C(C(=O)c1c2c([nH]c1C)cccc2)C)C
InChI:   InChI=1/C19H19N5O3/c1-10-14(12-7-5-6-8-13(12)21-10)16(25)11(2)24-9-20-17-15(24)18(26)23(4)19(27)22(17)3/h5-9,11,21H,1-4H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.401 g/mol  logS: -3.69369  SlogP: 2.27312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490707  Sterimol/B1: 2.42519  Sterimol/B2: 2.72231  Sterimol/B3: 4.26313
  Sterimol/B4: 7.30302  Sterimol/L: 17.2038 
 
 Surface and Volume Properties
  Accessible surface: 602.97  Positive charged surface: 423.62  Negative charged surface: 174.059  Volume: 343
  Hydrophobic surface: 426.763  Hydrophilic surface: 176.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs01554834
ENAMINE-ZINC04829859