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IBS-ZINC05209672

MMsINC code: MMs01931271

Type: Neutral
Formula: C17H23N5O5
SMILES:   O=C\1N(CCCCCC)C(=O)NC(=O)/C/1=C\NC(Cc1nc[nH]c1)C(O)=O
InChI:   InChI=1/C17H23N5O5/c1-2-3-4-5-6-22-15(24)12(14(23)21-17(22)27)9-19-13(16(25)26)7-11-8-18-10-20-11/h8-10,13,19H,2-7H2,1H3,(H,18,20)(H,25,26)(H,21,23,27)/b12-9-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=15.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.401 g/mol  logS: -3.12789  SlogP: 0.53757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117303  Sterimol/B1: 3.44571  Sterimol/B2: 4.31893  Sterimol/B3: 4.83857
  Sterimol/B4: 7.96417  Sterimol/L: 16.887 
 
 Surface and Volume Properties
  Accessible surface: 663.523  Positive charged surface: 472.576  Negative charged surface: 190.947  Volume: 346.75
  Hydrophobic surface: 364.201  Hydrophilic surface: 299.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs01931272
IBS-ZINC05209672