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NCID-ZINC01579519

 MMsINC code: MMs02237326
Type: Ionized
Formula: C10H22N5O2+
SMILES:   O=[N+]([O-])NC(NCCC[NH+]1CCCCC1C)=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)/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-24.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.319 g/mol  logS: -1.83435  SlogP: -0.86053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0673825  Sterimol/B1: 2.11004  Sterimol/B2: 2.87218  Sterimol/B3: 3.89792
  Sterimol/B4: 6.64495  Sterimol/L: 15.8879 
 
 Surface and Volume Properties
  Accessible surface: 491.231  Positive charged surface: 338.374  Negative charged surface: 152.857  Volume: 243.125
  Hydrophobic surface: 275.653  Hydrophilic surface: 215.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02237325
NCID-ZINC01579519