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OAKWOOD-ZINC04243957

 MMsINC code: MMs02549190
Type: Neutral
Formula: C10H17N3O
SMILES:   O1CCCC1CNCc1nccn1C
InChI:   InChI=1/C10H17N3O/c1-13-5-4-12-10(13)8-11-7-9-3-2-6-14-9/h4-5,9,11H,2-3,6-8H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.266 g/mol  logS: -0.15045  SlogP: 1.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814749  Sterimol/B1: 2.11202  Sterimol/B2: 2.59067  Sterimol/B3: 4.36162
  Sterimol/B4: 5.78021  Sterimol/L: 13.59 
 
 Surface and Volume Properties
  Accessible surface: 439.008  Positive charged surface: 369.103  Negative charged surface: 69.9049  Volume: 204.375
  Hydrophobic surface: 370.167  Hydrophilic surface: 68.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02549191
OAKWOOD-ZINC04243957