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NCID-ZINC04430761

 MMsINC code: MMs02388436
Type: Neutral
Formula: C16H17ClN4O7
SMILES:   Clc1cc2N=C3C(=NC(=O)NC3=O)N(c2cc1)CC(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C16H17ClN4O7/c17-6-1-2-8-7(3-6)18-11-14(19-16(28)20-15(11)27)21(8)4-9(23)12(25)13(26)10(24)5-22/h1-3,9-10,12-13,22-26H,4-5H2,(H,20,27,28)/t9-,10+,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=119.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.786 g/mol  logS: -2.6665  SlogP: -1.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564409  Sterimol/B1: 2.92524  Sterimol/B2: 3.38038  Sterimol/B3: 3.49895
  Sterimol/B4: 9.84417  Sterimol/L: 16.0184 
 
 Surface and Volume Properties
  Accessible surface: 597.921  Positive charged surface: 335.161  Negative charged surface: 262.761  Volume: 329.5
  Hydrophobic surface: 268.822  Hydrophilic surface: 329.099
 
 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.