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NCID-ZINC04536054

 MMsINC code: MMs02390275
Type: Ionized
Formula: C10H11ClN5O4-
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C10H11ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)/q-1/t3-,5+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.682 g/mol  logS: -2.37023  SlogP: -0.7929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0940161  Sterimol/B1: 2.54133  Sterimol/B2: 3.30698  Sterimol/B3: 3.86417
  Sterimol/B4: 6.6059  Sterimol/L: 13.3918 
 
 Surface and Volume Properties
  Accessible surface: 472.706  Positive charged surface: 266.654  Negative charged surface: 206.052  Volume: 235.5
  Hydrophobic surface: 211.246  Hydrophilic surface: 261.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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MMs02390274
NCID-ZINC04536054