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NCID-ZINC04963404

 MMsINC code: MMs02420038
Type: Neutral
Formula: C13H20N6O3
SMILES:   O1C(CO)C(NC)C(O)C1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C13H20N6O3/c1-14-8-7(4-20)22-13(10(8)21)19-6-17-9-11(18(2)3)15-5-16-12(9)19/h5-8,10,13-14,20-21H,4H2,1-3H3/t7-,8-,10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.342 g/mol  logS: -1.13869  SlogP: -1.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126112  Sterimol/B1: 2.27928  Sterimol/B2: 2.32612  Sterimol/B3: 5.77688
  Sterimol/B4: 6.93777  Sterimol/L: 14.6224 
 
 Surface and Volume Properties
  Accessible surface: 528.419  Positive charged surface: 465.203  Negative charged surface: 63.2155  Volume: 282
  Hydrophobic surface: 350.225  Hydrophilic surface: 178.194
 
 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


MMs02420039
NCID-ZINC04963404