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PUBCHEM-ZINC05973827

 MMsINC code: MMs03469385
Type: Neutral
Formula: C10H11N5O3
SMILES:   O=C1N=C(Nc2n(cc(c12)C#N)CC(O)CO)N
InChI:   InChI=1/C10H11N5O3/c11-1-5-2-15(3-6(17)4-16)8-7(5)9(18)14-10(12)13-8/h2,6,16-17H,3-4H2,(H3,12,13,14,18)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=24.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.23 g/mol  logS: -0.733  SlogP: -1.14022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627096  Sterimol/B1: 2.66628  Sterimol/B2: 3.31027  Sterimol/B3: 4.05125
  Sterimol/B4: 7.39953  Sterimol/L: 12.7593 
 
 Surface and Volume Properties
  Accessible surface: 440.03  Positive charged surface: 277.434  Negative charged surface: 162.596  Volume: 214.25
  Hydrophobic surface: 121.949  Hydrophilic surface: 318.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.