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IBS-ZINC03985216

 MMsINC code: MMs01873433
Type: Ionized
Formula: C17H19N4O4+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)C1C(=O)N(C)C(=O)NC1=O
InChI:   InChI=1/C17H18N4O4/c1-21-16(23)12(15(22)20-17(21)24)14-13-9(5-6-18-14)10-7-8(25-2)3-4-11(10)19-13/h3-4,7,12,14,18-19H,5-6H2,1-2H3,(H,20,22,24)/p+1/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.73772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -2.3658  SlogP: -0.24303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701146  Sterimol/B1: 2.64513  Sterimol/B2: 3.09386  Sterimol/B3: 5.00054
  Sterimol/B4: 6.80016  Sterimol/L: 17.5383 
 
 Surface and Volume Properties
  Accessible surface: 563.842  Positive charged surface: 416.925  Negative charged surface: 141.783  Volume: 309.75
  Hydrophobic surface: 376.578  Hydrophilic surface: 187.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01873432
IBS-ZINC03985216