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NCID-ZINC05459998

 MMsINC code: MMs02463652
Type: Neutral
Formula: C10H21N5O2
SMILES:   O=[N+]([O-])NC(NCCCN1CCCCC1C)=N
InChI:   InChI=1/C10H21N5O2/c1-9-5-2-3-7-14(9)8-4-6-12-10(11)13-15(16)17/h9H,2-8H2,1H3,(H3,11,12,13)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.311 g/mol  logS: -1.85874  SlogP: 0.55657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0439709  Sterimol/B1: 3.05964  Sterimol/B2: 3.06111  Sterimol/B3: 4.35236
  Sterimol/B4: 4.43434  Sterimol/L: 16.3105 
 
 Surface and Volume Properties
  Accessible surface: 486.844  Positive charged surface: 335.9  Negative charged surface: 150.945  Volume: 236.375
  Hydrophobic surface: 283.912  Hydrophilic surface: 202.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02463653
NCID-ZINC05459998