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PUBCHEM-ZINC06257601

 MMsINC code: MMs03643228
Type: Neutral
Formula: C15H18N4O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(c2ccc(N)cc2)C(=NC1=O)N
InChI:   InChI=1/C15H18N4O5/c16-8-3-1-7(2-4-8)9-5-19(15(23)18-13(9)17)14-12(22)11(21)10(6-20)24-14/h1-5,10-12,14,20-22H,6,16H2,(H2,17,18,23)/t10-,11+,12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=91.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.332 g/mol  logS: -1.57078  SlogP: -1.1585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070595  Sterimol/B1: 2.25512  Sterimol/B2: 4.45822  Sterimol/B3: 4.94032
  Sterimol/B4: 5.9989  Sterimol/L: 14.5975 
 
 Surface and Volume Properties
  Accessible surface: 554.49  Positive charged surface: 382.767  Negative charged surface: 171.723  Volume: 293
  Hydrophobic surface: 244.492  Hydrophilic surface: 309.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.