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NCID-ZINC05015029

 MMsINC code: MMs02428569
Type: Ionized
Formula: C12H10ClN4O4-
SMILES:   Clc1ncnc2n(cc(c12)C#N)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H10ClN4O4/c13-10-7-5(1-14)2-17(11(7)16-4-15-10)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-19H,3H2/q-1/t6-,8+,9+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.689 g/mol  logS: -2.7413  SlogP: 0.101584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134275  Sterimol/B1: 3.85061  Sterimol/B2: 4.22493  Sterimol/B3: 4.32197
  Sterimol/B4: 6.22772  Sterimol/L: 13.9444 
 
 Surface and Volume Properties
  Accessible surface: 483.357  Positive charged surface: 255.095  Negative charged surface: 222.054  Volume: 247
  Hydrophobic surface: 222.44  Hydrophilic surface: 260.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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MMs02428568
NCID-ZINC05015029