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PUBCHEM-ZINC06871657

 MMsINC code: MMs03885112
Type: Neutral
Formula: C10H17N3
SMILES:   n1ccc(cc1)CNCCCNC
InChI:   InChI=1/C10H17N3/c1-11-5-2-6-13-9-10-3-7-12-8-4-10/h3-4,7-8,11,13H,2,5-6,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: 0.16405  SlogP: 1.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522183  Sterimol/B1: 2.59307  Sterimol/B2: 3.52318  Sterimol/B3: 3.61894
  Sterimol/B4: 3.69588  Sterimol/L: 15.1123 
 
 Surface and Volume Properties
  Accessible surface: 440.462  Positive charged surface: 376.167  Negative charged surface: 64.2954  Volume: 201.125
  Hydrophobic surface: 376.105  Hydrophilic surface: 64.357
 
 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


MMs03885113
PUBCHEM-ZINC06871657