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PUBCHEM-ZINC04822285

 MMsINC code: MMs03175127
Type: Neutral
Formula: C10H11N5O3
SMILES:   O1C2C(OC2)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H11N5O3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(18-10)1-17-7/h2-4,6-7,10,16H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.23 g/mol  logS: -1.65924  SlogP: -0.8389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558775  Sterimol/B1: 2.50995  Sterimol/B2: 2.84199  Sterimol/B3: 3.74638
  Sterimol/B4: 5.64385  Sterimol/L: 13.3224 
 
 Surface and Volume Properties
  Accessible surface: 418.547  Positive charged surface: 261.97  Negative charged surface: 94.1036  Volume: 210.125
  Hydrophobic surface: 156.737  Hydrophilic surface: 261.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03175128
PUBCHEM-ZINC04822285