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PUBCHEM-ZINC05557648

 MMsINC code: MMs03306232
Type: Neutral
Formula: C12H18N6O3
SMILES:   O1C(CO)C(N)C(O)C1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.315 g/mol  logS: -1.06311  SlogP: -1.4343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911326  Sterimol/B1: 3.06096  Sterimol/B2: 3.65726  Sterimol/B3: 4.39572
  Sterimol/B4: 5.23614  Sterimol/L: 14.4338 
 
 Surface and Volume Properties
  Accessible surface: 498.926  Positive charged surface: 422.981  Negative charged surface: 75.9443  Volume: 265.375
  Hydrophobic surface: 291.348  Hydrophilic surface: 207.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03306233
PUBCHEM-ZINC05557648