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PUBCHEM-ZINC06437303

 MMsINC code: MMs03727775
Type: Neutral
Formula: C10H16N6O
SMILES:   OC(CN)Cn1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C10H16N6O/c1-15(2)9-8-10(13-5-12-9)16(6-14-8)4-7(17)3-11/h5-7,17H,3-4,11H2,1-2H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.279 g/mol  logS: -1.09344  SlogP: -0.5217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475411  Sterimol/B1: 2.44685  Sterimol/B2: 3.78706  Sterimol/B3: 3.7955
  Sterimol/B4: 5.24735  Sterimol/L: 14.727 
 
 Surface and Volume Properties
  Accessible surface: 455.12  Positive charged surface: 405.963  Negative charged surface: 49.1569  Volume: 226.125
  Hydrophobic surface: 294.457  Hydrophilic surface: 160.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03727776
PUBCHEM-ZINC06437303