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NCID-ZINC05373458

 MMsINC code: MMs02456737
Type: Neutral
Formula: C14H18N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1[nH]nc(c1)CCCCNC
InChI:   InChI=1/C14H18N4O2/c1-15-9-3-2-4-12-10-14(17-16-12)11-5-7-13(8-6-11)18(19)20/h5-8,10,15H,2-4,9H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=53.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -3.36476  SlogP: 2.52697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309211  Sterimol/B1: 2.49776  Sterimol/B2: 3.8609  Sterimol/B3: 3.95358
  Sterimol/B4: 4.76809  Sterimol/L: 19.8087 
 
 Surface and Volume Properties
  Accessible surface: 538.417  Positive charged surface: 340.827  Negative charged surface: 197.59  Volume: 267.125
  Hydrophobic surface: 376.58  Hydrophilic surface: 161.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02456738
NCID-ZINC05373458