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PUBCHEM-ZINC06119100

 MMsINC code: MMs03548075
Type: Neutral
Formula: C10H15N3O3
SMILES:   OC1C(N)C(N2C=CC=NC2=O)CC1CO
InChI:   InChI=1/C10H15N3O3/c11-8-7(4-6(5-14)9(8)15)13-3-1-2-12-10(13)16/h1-3,6-9,14-15H,4-5,11H2/t6-,7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=56.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: 0.02497  SlogP: -0.9245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14691  Sterimol/B1: 2.80698  Sterimol/B2: 3.91132  Sterimol/B3: 3.96148
  Sterimol/B4: 4.91718  Sterimol/L: 11.9047 
 
 Surface and Volume Properties
  Accessible surface: 415.826  Positive charged surface: 302.811  Negative charged surface: 113.015  Volume: 205.75
  Hydrophobic surface: 207.201  Hydrophilic surface: 208.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03548076
PUBCHEM-ZINC06119100