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CHEMBRIDGE-ZINC00438284

 MMsINC code: MMs00615196
Type: Neutral
Formula: C10H13N5O
SMILES:   O=C(C)c1ccc(NC(NC(N)=N)=N)cc1
InChI:   InChI=1/C10H13N5O/c1-6(16)7-2-4-8(5-3-7)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)=17.4678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -2.4765  SlogP: 0.71894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231429  Sterimol/B1: 2.3842  Sterimol/B2: 2.52816  Sterimol/B3: 2.67322
  Sterimol/B4: 5.69699  Sterimol/L: 14.9265 
 
 Surface and Volume Properties
  Accessible surface: 435.627  Positive charged surface: 276.1  Negative charged surface: 159.527  Volume: 205.875
  Hydrophobic surface: 196.283  Hydrophilic surface: 239.344
 
 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


MMs00615197
CHEMBRIDGE-ZINC00438284