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MAYBRIDGE-ZINC00089548

 MMsINC code: MMs02129998
Type: Neutral
Formula: C10H13N5O2
SMILES:   O(C(=O)c1cc(NC(NC(N)=N)=N)ccc1)C
InChI:   InChI=1/C10H13N5O2/c1-17-8(16)6-3-2-4-7(5-6)14-10(13)15-9(11)12/h2-5H,1H3,(H6,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -2.54596  SlogP: 0.30294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364782  Sterimol/B1: 2.22279  Sterimol/B2: 2.49939  Sterimol/B3: 3.3803
  Sterimol/B4: 7.14685  Sterimol/L: 14.9059 
 
 Surface and Volume Properties
  Accessible surface: 457.442  Positive charged surface: 322.074  Negative charged surface: 135.368  Volume: 214.75
  Hydrophobic surface: 224.082  Hydrophilic surface: 233.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02129999
MAYBRIDGE-ZINC00089548