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NCID-ZINC05369078

 MMsINC code: MMs02455260
Type: Ionized
Formula: C10H12N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1nnc2c1ccnc2N
InChI:   InChI=1/C10H12N5O4/c11-9-6-4(1-2-12-9)15(14-13-6)10-8(18)7(17)5(3-16)19-10/h1-2,5,7-8,10,16-17H,3H2,(H2,11,12)/q-1/t5-,7+,8+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=58.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.237 g/mol  logS: 0.53922  SlogP: -1.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640055  Sterimol/B1: 2.32355  Sterimol/B2: 3.01054  Sterimol/B3: 3.92407
  Sterimol/B4: 5.55404  Sterimol/L: 13.7724 
 
 Surface and Volume Properties
  Accessible surface: 447.989  Positive charged surface: 286.532  Negative charged surface: 161.458  Volume: 219.5
  Hydrophobic surface: 194.463  Hydrophilic surface: 253.526
 
 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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MMs02455259
NCID-ZINC05369078