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IBS-ZINC02206452

MMsINC code: MMs01802625

Type: Neutral
Formula: C14H14N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)CC(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C14H14N4O4/c19-12(17-7-3-6-11(17)14(21)22)8-18-13(20)9-4-1-2-5-10(9)15-16-18/h1-2,4-5,11H,3,6-8H2,(H,21,22)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.29 g/mol  logS: -2.36952  SlogP: 1.2167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719602  Sterimol/B1: 2.20422  Sterimol/B2: 3.23439  Sterimol/B3: 4.72804
  Sterimol/B4: 5.51536  Sterimol/L: 15.2884 
 
 Surface and Volume Properties
  Accessible surface: 514.973  Positive charged surface: 300.935  Negative charged surface: 214.038  Volume: 264
  Hydrophobic surface: 373.239  Hydrophilic surface: 141.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01802626
IBS-ZINC02206452