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PUBCHEM-ZINC02033552

 MMsINC code: MMs02860034
Type: Ionized
Formula: C9H16N3O3+
SMILES:   O=C1NC(=O)NC(=C1)C[NH2+]C(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)/p+1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -0.78084  SlogP: -1.956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118662  Sterimol/B1: 2.50852  Sterimol/B2: 2.86517  Sterimol/B3: 4.25371
  Sterimol/B4: 5.27008  Sterimol/L: 12.8397 
 
 Surface and Volume Properties
  Accessible surface: 433.85  Positive charged surface: 300.227  Negative charged surface: 133.624  Volume: 204.5
  Hydrophobic surface: 192.751  Hydrophilic surface: 241.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02860033
PUBCHEM-ZINC02033552