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NCID-ZINC05340660

 MMsINC code: MMs02453172
Type: Ionized
Formula: C11H14N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=CN(N)C(=N)c2cc1
InChI:   InChI=1/C11H14N5O4/c12-9-5-1-2-15(10(5)14-4-16(9)13)11-8(19)7(18)6(3-17)20-11/h1-2,4,6-8,11-12,17-18H,3,13H2/q-1/b12-9-/t6-,7+,8+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=73.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.264 g/mol  logS: -0.55302  SlogP: -1.19223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997114  Sterimol/B1: 3.2539  Sterimol/B2: 4.04228  Sterimol/B3: 4.16056
  Sterimol/B4: 5.30878  Sterimol/L: 14.1991 
 
 Surface and Volume Properties
  Accessible surface: 467.689  Positive charged surface: 295.205  Negative charged surface: 172.484  Volume: 238.5
  Hydrophobic surface: 189.004  Hydrophilic surface: 278.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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MMs02453171
NCID-ZINC05340660