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PUBCHEM-ZINC05421303

 MMsINC code: MMs03264268
Type: Neutral
Formula: C13H18N6O4
SMILES:   O1C(C(=O)NC(C)C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H18N6O4/c1-5(2)18-12(22)9-7(20)8(21)13(23-9)19-4-17-6-10(14)15-3-16-11(6)19/h3-5,7-9,13,20-21H,1-2H3,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.325 g/mol  logS: -1.99221  SlogP: -1.3522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429898  Sterimol/B1: 2.5082  Sterimol/B2: 3.98194  Sterimol/B3: 3.98353
  Sterimol/B4: 4.36492  Sterimol/L: 17.2894 
 
 Surface and Volume Properties
  Accessible surface: 549.603  Positive charged surface: 409.351  Negative charged surface: 140.251  Volume: 282.625
  Hydrophobic surface: 234.329  Hydrophilic surface: 315.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03264269
PUBCHEM-ZINC05421303