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NCID-ZINC05104931

 MMsINC code: MMs02441220
Type: Ionized
Formula: C11H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=CN(N)C(=O)c2cc1
InChI:   InChI=1/C11H13N4O5/c12-15-4-13-9-5(10(15)19)1-2-14(9)11-8(18)7(17)6(3-16)20-11/h1-2,4,6-8,11,16-17H,3,12H2/q-1/t6-,7+,8+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=73.9704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.248 g/mol  logS: -0.35226  SlogP: -1.3774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107666  Sterimol/B1: 2.46073  Sterimol/B2: 3.42934  Sterimol/B3: 4.7003
  Sterimol/B4: 6.08726  Sterimol/L: 14.1728 
 
 Surface and Volume Properties
  Accessible surface: 464.488  Positive charged surface: 280.491  Negative charged surface: 183.997  Volume: 234.25
  Hydrophobic surface: 192.803  Hydrophilic surface: 271.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02441219
NCID-ZINC05104931