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NCID-ZINC05822674

 MMsINC code: MMs02502586
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.526 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: 0.088461  Sterimol/B1: 2.394  Sterimol/B2: 3.12103  Sterimol/B3: 3.69418
  Sterimol/B4: 6.63969  Sterimol/L: 12.8602 
 
 Surface and Volume Properties
  Accessible surface: 468.348  Positive charged surface: 276.304  Negative charged surface: 192.044  Volume: 247.375
  Hydrophobic surface: 221.443  Hydrophilic surface: 246.905
 
 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.