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PUBCHEM-ZINC06871655

 MMsINC code: MMs03885108
Type: Neutral
Formula: C10H17N3
SMILES:   n1ccccc1CNCCCNC
InChI:   InChI=1/C10H17N3/c1-11-6-4-7-12-9-10-5-2-3-8-13-10/h2-3,5,8,11-12H,4,6-7,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: 0.01113  SlogP: 1.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480883  Sterimol/B1: 2.57908  Sterimol/B2: 3.59249  Sterimol/B3: 3.7876
  Sterimol/B4: 3.79611  Sterimol/L: 15.6771 
 
 Surface and Volume Properties
  Accessible surface: 445.489  Positive charged surface: 367.246  Negative charged surface: 78.243  Volume: 199.875
  Hydrophobic surface: 387.347  Hydrophilic surface: 58.142
 
 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


MMs03885109
PUBCHEM-ZINC06871655