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PUBCHEM-ZINC05965254

 MMsINC code: MMs03465555
Type: Neutral
Formula: C12H18N6O3
SMILES:   O1C(CO)C(O)CC1n1c2nc(nc(N(C)C)c2nc1)N
InChI:   InChI=1/C12H18N6O3/c1-17(2)10-9-11(16-12(13)15-10)18(5-14-9)8-3-6(20)7(4-19)21-8/h5-8,19-20H,3-4H2,1-2H3,(H2,13,15,16)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.315 g/mol  logS: -1.89614  SlogP: -0.7893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575205  Sterimol/B1: 2.72718  Sterimol/B2: 3.95381  Sterimol/B3: 4.02401
  Sterimol/B4: 5.68607  Sterimol/L: 14.9039 
 
 Surface and Volume Properties
  Accessible surface: 525.688  Positive charged surface: 444.642  Negative charged surface: 81.0457  Volume: 264.75
  Hydrophobic surface: 296.587  Hydrophilic surface: 229.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.