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NCID-ZINC04353342

 MMsINC code: MMs02383733
Type: Neutral
Formula: C18H22N4O7
SMILES:   O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)CC(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C18H22N4O7/c1-7-3-9-10(4-8(7)2)22(5-11(24)14(26)15(27)12(25)6-23)16-13(19-9)17(28)21-18(29)20-16/h3-4,11-12,14-15,23-27H,5-6H2,1-2H3,(H,21,28,29)/t11-,12+,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=134.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.395 g/mol  logS: -2.88005  SlogP: -1.71986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571901  Sterimol/B1: 2.54664  Sterimol/B2: 2.73599  Sterimol/B3: 3.8047
  Sterimol/B4: 10.1307  Sterimol/L: 16.5888 
 
 Surface and Volume Properties
  Accessible surface: 624.092  Positive charged surface: 395.95  Negative charged surface: 228.142  Volume: 349.375
  Hydrophobic surface: 295.398  Hydrophilic surface: 328.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.