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PUBCHEM-ZINC05389792

 MMsINC code: MMs03255570
Type: Neutral
Formula: C12H13N5O4
SMILES:   O1C(C2OC2C1n1cc(c2c1ncnc2N)C(=O)N)CO
InChI:   InChI=1/C12H13N5O4/c13-9-6-4(10(14)19)1-17(11(6)16-3-15-9)12-8-7(21-8)5(2-18)20-12/h1,3,5,7-8,12,18H,2H2,(H2,14,19)(H2,13,15,16)/t5-,7-,8-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=52.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -2.25412  SlogP: -1.135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660062  Sterimol/B1: 3.22665  Sterimol/B2: 3.6383  Sterimol/B3: 4.63784
  Sterimol/B4: 6.36976  Sterimol/L: 13.7975 
 
 Surface and Volume Properties
  Accessible surface: 489.506  Positive charged surface: 330.673  Negative charged surface: 153.622  Volume: 245.625
  Hydrophobic surface: 174.948  Hydrophilic surface: 314.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.