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IBS-ZINC02218110

MMsINC code: MMs01806263

Type: Neutral
Formula: C15H18N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(CCC)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C15H18N4O4/c1-3-6-12(13(20)16-9(2)15(22)23)19-14(21)10-7-4-5-8-11(10)17-18-19/h4-5,7-9,12H,3,6H2,1-2H3,(H,16,20)(H,22,23)/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.333 g/mol  logS: -3.29454  SlogP: 1.8991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114385  Sterimol/B1: 2.25306  Sterimol/B2: 3.49636  Sterimol/B3: 4.32884
  Sterimol/B4: 8.03653  Sterimol/L: 16.1145 
 
 Surface and Volume Properties
  Accessible surface: 557.607  Positive charged surface: 322.112  Negative charged surface: 235.495  Volume: 293
  Hydrophobic surface: 365.831  Hydrophilic surface: 191.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01806264
IBS-ZINC02218110