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PUBCHEM-ZINC04264997

 MMsINC code: MMs03109507
Type: Neutral
Formula: C18H13N5O4
SMILES:   o1c(nnc1NC(=O)c1cc(N2C(=O)CCC2=O)ccc1)-c1cccnc1
InChI:   InChI=1/C18H13N5O4/c24-14-6-7-15(25)23(14)13-5-1-3-11(9-13)16(26)20-18-22-21-17(27-18)12-4-2-8-19-10-12/h1-5,8-10H,6-7H2,(H,20,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.333 g/mol  logS: -5.06159  SlogP: 2.0373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143014  Sterimol/B1: 2.56259  Sterimol/B2: 3.58687  Sterimol/B3: 3.95479
  Sterimol/B4: 6.86331  Sterimol/L: 20.5511 
 
 Surface and Volume Properties
  Accessible surface: 602.692  Positive charged surface: 350.203  Negative charged surface: 252.489  Volume: 316.625
  Hydrophobic surface: 391.976  Hydrophilic surface: 210.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.