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PUBCHEM-ZINC00237666

 MMsINC code: MMs02643690
Type: Neutral
Formula: C10H15N3O3
SMILES:   o1c(ccc1[N+](=O)[O-])CN1CCN(CC1)C
InChI:   InChI=1/C10H15N3O3/c1-11-4-6-12(7-5-11)8-9-2-3-10(16-9)13(14)15/h2-3H,4-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -2.15612  SlogP: 1.2016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911837  Sterimol/B1: 2.8645  Sterimol/B2: 2.88876  Sterimol/B3: 3.67601
  Sterimol/B4: 5.26604  Sterimol/L: 13.9608 
 
 Surface and Volume Properties
  Accessible surface: 437.018  Positive charged surface: 301.493  Negative charged surface: 135.525  Volume: 209.875
  Hydrophobic surface: 320.537  Hydrophilic surface: 116.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02643691
PUBCHEM-ZINC00237666