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IFLAB-ZINC05251520

 MMsINC code: MMs02083237
Type: Neutral
Formula: C14H18N4O5
SMILES:   O1CCN(CC1)CCNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H18N4O5/c19-13(15-4-5-17-6-8-23-9-7-17)14(20)16-11-2-1-3-12(10-11)18(21)22/h1-3,10H,4-9H2,(H,15,19)(H,16,20)

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Potential Energy
Epot(MMFF94)=104.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.321 g/mol  logS: -2.73914  SlogP: -0.0183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295046  Sterimol/B1: 2.48353  Sterimol/B2: 2.774  Sterimol/B3: 4.10819
  Sterimol/B4: 5.65398  Sterimol/L: 19.6333 
 
 Surface and Volume Properties
  Accessible surface: 569.406  Positive charged surface: 367.848  Negative charged surface: 201.559  Volume: 288.125
  Hydrophobic surface: 374.6  Hydrophilic surface: 194.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02083238
IFLAB-ZINC05251520