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NCID-ZINC05045541

 MMsINC code: MMs02431135
Type: Neutral
Formula: C10H11Cl2N5O3
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CCl)C(O)C1O
InChI:   InChI=1/C10H11Cl2N5O3/c11-1-3-5(18)6(19)9(20-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,13,15,16)/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.136 g/mol  logS: -3.26653  SlogP: 0.0154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0990646  Sterimol/B1: 2.2119  Sterimol/B2: 3.9342  Sterimol/B3: 4.27157
  Sterimol/B4: 7.00109  Sterimol/L: 13.7658 
 
 Surface and Volume Properties
  Accessible surface: 493.554  Positive charged surface: 281.158  Negative charged surface: 212.396  Volume: 246.25
  Hydrophobic surface: 218.757  Hydrophilic surface: 274.797
 
 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


MMs02431136
NCID-ZINC05045541