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PUBCHEM-ZINC05594780

 MMsINC code: MMs03317940
Type: Neutral
Formula: C12H20N6O3
SMILES:   OC(CN(CCO)CCO)Cn1c2c(nc1)ncnc2N
InChI:   InChI=1/C12H20N6O3/c13-11-10-12(15-7-14-11)16-8-18(10)6-9(21)5-17(1-3-19)2-4-20/h7-9,19-21H,1-6H2,(H2,13,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.331 g/mol  logS: -0.68836  SlogP: -1.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871202  Sterimol/B1: 2.57148  Sterimol/B2: 3.47809  Sterimol/B3: 4.06898
  Sterimol/B4: 6.14756  Sterimol/L: 14.1031 
 
 Surface and Volume Properties
  Accessible surface: 512.657  Positive charged surface: 416.986  Negative charged surface: 95.6706  Volume: 269.625
  Hydrophobic surface: 253.486  Hydrophilic surface: 259.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03317941
PUBCHEM-ZINC05594780