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NCID-ZINC05822673

 MMsINC code: MMs02502585
Type: Neutral
Formula: C11H14ClN5O3
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(C)C(O)C1(O)C
InChI:   InChI=1/C11H14ClN5O3/c1-4-6(18)11(2,19)9(20-4)17-3-14-5-7(13)15-10(12)16-8(5)17/h3-4,6,9,18-19H,1-2H3,(H2,13,15,16)/t4-,6-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.718 g/mol  logS: -3.15567  SlogP: 0.1866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10643  Sterimol/B1: 2.53189  Sterimol/B2: 2.81071  Sterimol/B3: 4.63907
  Sterimol/B4: 6.82835  Sterimol/L: 13.8163 
 
 Surface and Volume Properties
  Accessible surface: 485.423  Positive charged surface: 297.789  Negative charged surface: 187.634  Volume: 249.875
  Hydrophobic surface: 237.155  Hydrophilic surface: 248.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.