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PUBCHEM-ZINC05525486

 MMsINC code: MMs03297380
Type: Neutral
Formula: C10H14N4O
SMILES:   O=C(N1CCN(CC1)C)c1nccnc1
InChI:   InChI=1/C10H14N4O/c1-13-4-6-14(7-5-13)10(15)9-8-11-2-3-12-9/h2-3,8H,4-7H2,1H3

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Potential Energy
Epot(MMFF94)=105.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.249 g/mol  logS: 0.89161  SlogP: -0.1358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636854  Sterimol/B1: 2.57072  Sterimol/B2: 2.85583  Sterimol/B3: 3.63619
  Sterimol/B4: 5.33521  Sterimol/L: 13.1166 
 
 Surface and Volume Properties
  Accessible surface: 408.878  Positive charged surface: 363.275  Negative charged surface: 45.6031  Volume: 201.875
  Hydrophobic surface: 344.949  Hydrophilic surface: 63.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03297381
PUBCHEM-ZINC05525486