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NCID-ZINC04769095

 MMsINC code: MMs02401824
Type: Neutral
Formula: C11H13ClN4O5
SMILES:   Clc1nc(OC)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H13ClN4O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3/t4-,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.701 g/mol  logS: -2.62821  SlogP: -0.8047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535458  Sterimol/B1: 2.90674  Sterimol/B2: 3.04928  Sterimol/B3: 3.78422
  Sterimol/B4: 6.51765  Sterimol/L: 14.0996 
 
 Surface and Volume Properties
  Accessible surface: 504.675  Positive charged surface: 334.953  Negative charged surface: 169.722  Volume: 253.25
  Hydrophobic surface: 289.513  Hydrophilic surface: 215.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02401825
NCID-ZINC04769095