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IFLAB-ZINC05257878

 MMsINC code: MMs02086969
Type: Neutral
Formula: C12H17N3O4
SMILES:   Oc1cc(NC(=O)CC(NCCN)C(O)=O)ccc1
InChI:   InChI=1/C12H17N3O4/c13-4-5-14-10(12(18)19)7-11(17)15-8-2-1-3-9(16)6-8/h1-3,6,10,14,16H,4-5,7,13H2,(H,15,17)(H,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -0.56108  SlogP: -0.2777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886142  Sterimol/B1: 2.38516  Sterimol/B2: 4.19535  Sterimol/B3: 4.80731
  Sterimol/B4: 6.29328  Sterimol/L: 14.0332 
 
 Surface and Volume Properties
  Accessible surface: 515.159  Positive charged surface: 355.634  Negative charged surface: 159.525  Volume: 246.375
  Hydrophobic surface: 269.993  Hydrophilic surface: 245.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: no related molecules available.