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PUBCHEM-ZINC02033552

 MMsINC code: MMs02860033
Type: Neutral
Formula: C9H15N3O3
SMILES:   O=C1NC(=O)NC(=C1)CNC(CC)CO
InChI:   InChI=1/C9H15N3O3/c1-2-6(5-13)10-4-7-3-8(14)12-9(15)11-7/h3,6,10,13H,2,4-5H2,1H3,(H2,11,12,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.237 g/mol  logS: -0.80523  SlogP: -0.9298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130017  Sterimol/B1: 2.37323  Sterimol/B2: 3.21236  Sterimol/B3: 4.34942
  Sterimol/B4: 5.09869  Sterimol/L: 12.6844 
 
 Surface and Volume Properties
  Accessible surface: 423.091  Positive charged surface: 285.103  Negative charged surface: 137.988  Volume: 199
  Hydrophobic surface: 190.64  Hydrophilic surface: 232.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02860034
PUBCHEM-ZINC02033552