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PUBCHEM-ZINC03196134

 MMsINC code: MMs03007118
Type: Neutral
Formula: C10H16N4O
SMILES:   O1CCN(CC1)Cc1cnc(nc1N)C
InChI:   InChI=1/C10H16N4O/c1-8-12-6-9(10(11)13-8)7-14-2-4-15-5-3-14/h6H,2-5,7H2,1H3,(H2,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.265 g/mol  logS: -0.4751  SlogP: 0.46582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132539  Sterimol/B1: 2.93895  Sterimol/B2: 3.71975  Sterimol/B3: 4.14276
  Sterimol/B4: 4.77061  Sterimol/L: 13.0733 
 
 Surface and Volume Properties
  Accessible surface: 421.043  Positive charged surface: 346.171  Negative charged surface: 74.8723  Volume: 206.625
  Hydrophobic surface: 308.98  Hydrophilic surface: 112.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03007119
PUBCHEM-ZINC03196134