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NCID-ZINC01729967

 MMsINC code: MMs02353047
Type: Ionized
Formula: C12H13ClN3O5-
SMILES:   Clc1nc(OC)c2ncn(c2c1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H13ClN3O5/c1-20-11-8-5(2-7(13)15-11)16(4-14-8)12-10(19)9(18)6(3-17)21-12/h2,4,6,9-10,12,17-18H,3H2,1H3/q-1/t6-,9+,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=70.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.705 g/mol  logS: -1.48375  SlogP: 0.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882506  Sterimol/B1: 2.80649  Sterimol/B2: 3.9086  Sterimol/B3: 4.00871
  Sterimol/B4: 6.42037  Sterimol/L: 14.8516 
 
 Surface and Volume Properties
  Accessible surface: 499.854  Positive charged surface: 304.178  Negative charged surface: 195.676  Volume: 255.125
  Hydrophobic surface: 319.446  Hydrophilic surface: 180.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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MMs02353046
NCID-ZINC01729967