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PUBCHEM-ZINC00402647

 MMsINC code: MMs02676330
Type: Ionized
Formula: C10H11ClN5O4-
SMILES:   Clc1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N
InChI:   InChI=1/C10H11ClN5O4/c11-7-4-8(15-10(12)14-7)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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.682 g/mol  logS: -2.37023  SlogP: -0.7929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997608  Sterimol/B1: 2.59158  Sterimol/B2: 3.93447  Sterimol/B3: 4.07254
  Sterimol/B4: 6.30264  Sterimol/L: 13.4766 
 
 Surface and Volume Properties
  Accessible surface: 475.081  Positive charged surface: 285.394  Negative charged surface: 189.687  Volume: 236.125
  Hydrophobic surface: 222.61  Hydrophilic surface: 252.471
 
 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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Parent related molecule:


MMs02676329
PUBCHEM-ZINC00402647