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VITASM-ZINC04827211

 MMsINC code: MMs03966808
Type: Neutral
Formula: C7H11N3O3
SMILES:   O=C1NC(=O)NC=C1NCC(O)C
InChI:   InChI=1/C7H11N3O3/c1-4(11)2-8-5-3-9-7(13)10-6(5)12/h3-4,8,11H,2H2,1H3,(H2,9,10,12,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -0.37021  SlogP: -1.3624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032273  Sterimol/B1: 2.48294  Sterimol/B2: 2.81431  Sterimol/B3: 2.92296
  Sterimol/B4: 4.52128  Sterimol/L: 12.8674 
 
 Surface and Volume Properties
  Accessible surface: 366.458  Positive charged surface: 244.699  Negative charged surface: 121.759  Volume: 162.375
  Hydrophobic surface: 141.991  Hydrophilic surface: 224.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.