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NCID-ZINC03873909

 MMsINC code: MMs02381625
Type: Neutral
Formula: C12H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(=O)N
InChI:   InChI=1/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7+,8+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=87.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.282 g/mol  logS: -1.55756  SlogP: -2.1806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665925  Sterimol/B1: 2.98902  Sterimol/B2: 3.68081  Sterimol/B3: 4.80334
  Sterimol/B4: 6.18543  Sterimol/L: 12.8707 
 
 Surface and Volume Properties
  Accessible surface: 493.731  Positive charged surface: 351.589  Negative charged surface: 137.302  Volume: 256.375
  Hydrophobic surface: 128.106  Hydrophilic surface: 365.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02381626
NCID-ZINC03873909