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MAYBRIDGE-ZINC04693247

 MMsINC code: MMs02175057
Type: Neutral
Formula: C10H11N5O3
SMILES:   O=C1N/C(/n2nc(cc2N1C(=O)C)C)=N\C(=O)C
InChI:   InChI=1/C10H11N5O3/c1-5-4-8-14(7(3)17)10(18)12-9(11-6(2)16)15(8)13-5/h4H,1-3H3,(H,11,12,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.23 g/mol  logS: -1.75312  SlogP: 0.01822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387763  Sterimol/B1: 2.19853  Sterimol/B2: 2.71229  Sterimol/B3: 3.07719
  Sterimol/B4: 7.81489  Sterimol/L: 12.7214 
 
 Surface and Volume Properties
  Accessible surface: 433.996  Positive charged surface: 259.314  Negative charged surface: 174.682  Volume: 212.25
  Hydrophobic surface: 282.833  Hydrophilic surface: 151.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.