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MDPI-ZINC03852651

 MMsINC code: MMs02184025
Type: Ionized
Formula: C11H13N4O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1nc(N)c2cccnc12
InChI:   InChI=1/C11H13N4O4/c12-9-5-2-1-3-13-10(5)15(14-9)11-8(18)7(17)6(4-16)19-11/h1-3,6-8,11,16-17H,4H2,(H2,12,14)/q-1/t6-,7+,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.249 g/mol  logS: -1.20878  SlogP: -0.8413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150525  Sterimol/B1: 3.663  Sterimol/B2: 3.88586  Sterimol/B3: 4.48566
  Sterimol/B4: 5.57697  Sterimol/L: 12.8423 
 
 Surface and Volume Properties
  Accessible surface: 445.404  Positive charged surface: 289.828  Negative charged surface: 150.4  Volume: 224.25
  Hydrophobic surface: 251.67  Hydrophilic surface: 193.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02184024
MDPI-ZINC03852651