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OAKWOOD-ZINC04243960

 MMsINC code: MMs02549195
Type: Ionized
Formula: C8H16N3O+
SMILES:   O(CC[NH2+]Cc1nccn1C)C
InChI:   InChI=1/C8H15N3O/c1-11-5-3-10-8(11)7-9-4-6-12-2/h3,5,9H,4,6-7H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.36545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.236 g/mol  logS: 0.42632  SlogP: -0.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782337  Sterimol/B1: 2.40565  Sterimol/B2: 2.65815  Sterimol/B3: 3.84029
  Sterimol/B4: 5.71945  Sterimol/L: 12.7901 
 
 Surface and Volume Properties
  Accessible surface: 413.065  Positive charged surface: 374.927  Negative charged surface: 38.1379  Volume: 183.375
  Hydrophobic surface: 347.064  Hydrophilic surface: 66.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02549194
OAKWOOD-ZINC04243960