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PUBCHEM-ZINC05941224

 MMsINC code: MMs03454293
Type: Neutral
Formula: C10H14N6O2
SMILES:   O1C(n2c3ncnc(N)c3nc2)C(N)CC1CO
InChI:   InChI=1/C10H14N6O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2,11H2,(H2,12,13,14)/t5-,6+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.262 g/mol  logS: -1.26089  SlogP: -0.8889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682313  Sterimol/B1: 2.3954  Sterimol/B2: 3.01252  Sterimol/B3: 4.02746
  Sterimol/B4: 5.36674  Sterimol/L: 13.6471 
 
 Surface and Volume Properties
  Accessible surface: 454.157  Positive charged surface: 360.097  Negative charged surface: 94.06  Volume: 221.5
  Hydrophobic surface: 180.324  Hydrophilic surface: 273.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03454294
PUBCHEM-ZINC05941224