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MDPI-ZINC01576954

 MMsINC code: MMs02175792
Type: Neutral
Formula: C7H9N5O
SMILES:   OCCn1ncc2c1ncnc2N
InChI:   InChI=1/C7H9N5O/c8-6-5-3-11-12(1-2-13)7(5)10-4-9-6/h3-4,13H,1-2H2,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=22.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -1.05857  SlogP: -0.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608456  Sterimol/B1: 2.33611  Sterimol/B2: 2.72989  Sterimol/B3: 2.74799
  Sterimol/B4: 6.60026  Sterimol/L: 12.0636 
 
 Surface and Volume Properties
  Accessible surface: 364.555  Positive charged surface: 288.071  Negative charged surface: 70.6484  Volume: 160.125
  Hydrophobic surface: 164.717  Hydrophilic surface: 199.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.