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NCID-ZINC01701354

 MMsINC code: MMs02330939
Type: Neutral
Formula: C11H14ClN5O4
SMILES:   Clc1nc(NC)c2ncn(c2n1)C1OCC(O)C(O)C1O
InChI:   InChI=1/C11H14ClN5O4/c1-13-8-5-9(16-11(12)15-8)17(3-14-5)10-7(20)6(19)4(18)2-21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,13,15,16)/t4-,6-,7+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.717 g/mol  logS: -2.37429  SlogP: -0.7716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664649  Sterimol/B1: 2.89726  Sterimol/B2: 3.822  Sterimol/B3: 3.91177
  Sterimol/B4: 5.83011  Sterimol/L: 14.8435 
 
 Surface and Volume Properties
  Accessible surface: 508.937  Positive charged surface: 371.717  Negative charged surface: 137.22  Volume: 257.625
  Hydrophobic surface: 311.779  Hydrophilic surface: 197.158
 
 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: no related molecules available.