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PUBCHEM-ZINC05606638

 MMsINC code: MMs03323081
Type: Neutral
Formula: C12H17N3O7
SMILES:   O1C(CO)C(O)C(OC)C1N1C=C(CC(=O)N)C(=O)NC1=O
InChI:   InChI=1/C12H17N3O7/c1-21-9-8(18)6(4-16)22-11(9)15-3-5(2-7(13)17)10(19)14-12(15)20/h3,6,8-9,11,16,18H,2,4H2,1H3,(H2,13,17)(H,14,19,20)/t6-,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.282 g/mol  logS: -0.3869  SlogP: -2.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138225  Sterimol/B1: 2.44003  Sterimol/B2: 3.82581  Sterimol/B3: 4.06723
  Sterimol/B4: 8.49835  Sterimol/L: 14.3056 
 
 Surface and Volume Properties
  Accessible surface: 523.732  Positive charged surface: 383.267  Negative charged surface: 140.466  Volume: 265.875
  Hydrophobic surface: 217.786  Hydrophilic surface: 305.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.