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APOLLO-ZINC00158945

 MMsINC code: MMs00045230
Type: Neutral
Formula: C10H15N3O
SMILES:   OCC1CCN(CC1)c1ncccn1
InChI:   InChI=1/C10H15N3O/c14-8-9-2-6-13(7-3-9)10-11-4-1-5-12-10/h1,4-5,9,14H,2-3,6-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -1.24306  SlogP: 0.6853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513183  Sterimol/B1: 2.75983  Sterimol/B2: 3.11783  Sterimol/B3: 3.5154
  Sterimol/B4: 3.80904  Sterimol/L: 13.7784 
 
 Surface and Volume Properties
  Accessible surface: 404.039  Positive charged surface: 343.241  Negative charged surface: 60.7976  Volume: 192.625
  Hydrophobic surface: 322.3  Hydrophilic surface: 81.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.