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PUBCHEM-ZINC05504370

 MMsINC code: MMs03290842
Type: Neutral
Formula: C10H15N5
SMILES:   n1ccn(C)c1CNCc1nccn1C
InChI:   InChI=1/C10H15N5/c1-14-5-3-12-9(14)7-11-8-10-13-4-6-15(10)2/h3-6,11H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.265 g/mol  logS: 0.44662  SlogP: 1.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112272  Sterimol/B1: 2.10256  Sterimol/B2: 3.03222  Sterimol/B3: 3.36943
  Sterimol/B4: 5.392  Sterimol/L: 12.6409 
 
 Surface and Volume Properties
  Accessible surface: 441.186  Positive charged surface: 359.655  Negative charged surface: 81.5305  Volume: 209.75
  Hydrophobic surface: 340.315  Hydrophilic surface: 100.871
 
 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


MMs03290843
PUBCHEM-ZINC05504370