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PUBCHEM-ZINC03634616

 MMsINC code: MMs03028992
Type: Neutral
Formula: C10H16N4
SMILES:   n1cc(N)c(N2CCN(CC2)C)cc1
InChI:   InChI=1/C10H16N4/c1-13-4-6-14(7-5-13)10-2-3-12-8-9(10)11/h2-3,8H,4-7,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.266 g/mol  logS: 0.17824  SlogP: 0.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143448  Sterimol/B1: 3.58404  Sterimol/B2: 3.59102  Sterimol/B3: 4.18933
  Sterimol/B4: 4.2742  Sterimol/L: 12.1016 
 
 Surface and Volume Properties
  Accessible surface: 401.881  Positive charged surface: 362.714  Negative charged surface: 39.1669  Volume: 198.75
  Hydrophobic surface: 321.702  Hydrophilic surface: 80.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03028993
PUBCHEM-ZINC03634616