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OAKWOOD-ZINC04298888

 MMsINC code: MMs02552459
Type: Neutral
Formula: C6H13N3O
SMILES:   O=C1NCCN(C1)CCN
InChI:   InChI=1/C6H13N3O/c7-1-3-9-4-2-8-6(10)5-9/h1-5,7H2,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.19 g/mol  logS: 0.4988  SlogP: -1.6231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093898  Sterimol/B1: 2.53571  Sterimol/B2: 2.74178  Sterimol/B3: 3.32948
  Sterimol/B4: 5.2625  Sterimol/L: 10.6469 
 
 Surface and Volume Properties
  Accessible surface: 332.193  Positive charged surface: 277.603  Negative charged surface: 54.5898  Volume: 142.75
  Hydrophobic surface: 185.397  Hydrophilic surface: 146.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02552460
OAKWOOD-ZINC04298888