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NCID-ZINC05373461

 MMsINC code: MMs02456739
Type: Neutral
Formula: C15H20N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1[nH]nc(c1)CCCCCNC
InChI:   InChI=1/C15H20N4O2/c1-16-10-4-2-3-5-13-11-15(18-17-13)12-6-8-14(9-7-12)19(20)21/h6-9,11,16H,2-5,10H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=54.3503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.351 g/mol  logS: -3.56653  SlogP: 2.91707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024352  Sterimol/B1: 2.32485  Sterimol/B2: 3.52779  Sterimol/B3: 4.36935
  Sterimol/B4: 4.46536  Sterimol/L: 20.9316 
 
 Surface and Volume Properties
  Accessible surface: 572.607  Positive charged surface: 373.836  Negative charged surface: 198.77  Volume: 285.75
  Hydrophobic surface: 410.868  Hydrophilic surface: 161.739
 
 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


MMs02456740
NCID-ZINC05373461