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NCID-ZINC01576422

 MMsINC code: MMs02234977
Type: Ionized
Formula: C16H17N4O4+
SMILES:   O=C1c2n3c(C4[NH2+]C4C3)c(c2C(=O)C(N2CC2)=C1C)COC(=O)N
InChI:   InChI=1/C16H16N4O4/c1-6-11(19-2-3-19)15(22)9-7(5-24-16(17)23)12-10-8(18-10)4-20(12)13(9)14(6)21/h8,10,18H,2-5H2,1H3,(H2,17,23)/p+1/t8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=87.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.336 g/mol  logS: -1.76439  SlogP: -0.3194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737033  Sterimol/B1: 2.71634  Sterimol/B2: 3.00793  Sterimol/B3: 3.48899
  Sterimol/B4: 9.57432  Sterimol/L: 13.4858 
 
 Surface and Volume Properties
  Accessible surface: 560.57  Positive charged surface: 402.339  Negative charged surface: 158.231  Volume: 295.375
  Hydrophobic surface: 302.612  Hydrophilic surface: 257.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02234976
NCID-ZINC01576422