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NCID-ZINC01576423

 MMsINC code: MMs02234978
Type: Neutral
Formula: C15H15N3O5
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C4NC4C3)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C15H15N3O5/c1-5-12(19)11-8(13(20)14(5)22-2)6(4-23-15(16)21)10-9-7(17-9)3-18(10)11/h7,9,17H,3-4H2,1-2H3,(H2,16,21)/t7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.301 g/mol  logS: -1.76291  SlogP: 1.0376  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0942935  Sterimol/B1: 2.79278  Sterimol/B2: 4.23681  Sterimol/B3: 4.25961
  Sterimol/B4: 7.24373  Sterimol/L: 11.9831 
 
 Surface and Volume Properties
  Accessible surface: 539.651  Positive charged surface: 375.961  Negative charged surface: 163.69  Volume: 276.25
  Hydrophobic surface: 289.628  Hydrophilic surface: 250.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02234979
NCID-ZINC01576423