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ACROSORGANICS-ZINC03861763

 MMsINC code: MMs00016100
Type: Neutral
Formula: C10H12ClN5O4
SMILES:   Clc1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.69 g/mol  logS: -2.29871  SlogP: -1.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06377  Sterimol/B1: 2.88636  Sterimol/B2: 2.965  Sterimol/B3: 3.23036
  Sterimol/B4: 6.40579  Sterimol/L: 13.5135 
 
 Surface and Volume Properties
  Accessible surface: 491.534  Positive charged surface: 326.15  Negative charged surface: 165.385  Volume: 238
  Hydrophobic surface: 210.326  Hydrophilic surface: 281.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00016101
ACROSORGANICS-ZINC03861763