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PUBCHEM-ZINC05114220

 MMsINC code: MMs03202313
Type: Neutral
Formula: C8H12N4O2
SMILES:   O=C(N)C(NC(=O)C)Cc1[nH]cnc1
InChI:   InChI=1/C8H12N4O2/c1-5(13)12-7(8(9)14)2-6-3-10-4-11-6/h3-4,7H,2H2,1H3,(H2,9,14)(H,10,11)(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.21 g/mol  logS: -0.63554  SlogP: -1.05783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158911  Sterimol/B1: 2.1129  Sterimol/B2: 3.26009  Sterimol/B3: 3.44715
  Sterimol/B4: 7.64263  Sterimol/L: 10.8389 
 
 Surface and Volume Properties
  Accessible surface: 395.291  Positive charged surface: 280.758  Negative charged surface: 114.533  Volume: 181.875
  Hydrophobic surface: 210.036  Hydrophilic surface: 185.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03202314
PUBCHEM-ZINC05114220