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ENAMINE-ZINC06507930

MMsINC code: MMs01664704

Type: Neutral
Formula: C14H18N4O4
SMILES:   O=C(N)C1CCN(CC1)CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N4O4/c15-14(20)10-5-7-17(8-6-10)9-13(19)16-11-1-3-12(4-2-11)18(21)22/h1-4,10H,5-9H2,(H2,15,20)(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.2114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.322 g/mol  logS: -2.86251  SlogP: 0.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490686  Sterimol/B1: 2.38376  Sterimol/B2: 3.0189  Sterimol/B3: 4.06243
  Sterimol/B4: 5.47442  Sterimol/L: 17.1182 
 
 Surface and Volume Properties
  Accessible surface: 538.56  Positive charged surface: 334.179  Negative charged surface: 204.381  Volume: 275.375
  Hydrophobic surface: 320.175  Hydrophilic surface: 218.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01664705
ENAMINE-ZINC06507930