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MAYBRIDGE-ZINC00166510

 MMsINC code: MMs02145208
Type: Neutral
Formula: C15H20N4O4
SMILES:   O=C(NC(=O)NCC1N(CCC1)CC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H20N4O4/c1-2-18-9-3-4-13(18)10-16-15(21)17-14(20)11-5-7-12(8-6-11)19(22)23/h5-8,13H,2-4,9-10H2,1H3,(H2,16,17,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.349 g/mol  logS: -3.32725  SlogP: 1.5185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177192  Sterimol/B1: 2.53943  Sterimol/B2: 2.81523  Sterimol/B3: 3.19355
  Sterimol/B4: 6.23214  Sterimol/L: 18.7712 
 
 Surface and Volume Properties
  Accessible surface: 567.066  Positive charged surface: 338.054  Negative charged surface: 229.012  Volume: 295.375
  Hydrophobic surface: 371.395  Hydrophilic surface: 195.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02145209
MAYBRIDGE-ZINC00166510