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PUBCHEM-ZINC05488404

 MMsINC code: MMs03283871
Type: Neutral
Formula: C10H14N6O2
SMILES:   O1C(CO)C(N)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H14N6O2/c11-5-1-7(18-6(5)2-17)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2,11H2,(H2,12,13,14)/t5-,6+,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9025 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: 0.0629712  Sterimol/B1: 2.26758  Sterimol/B2: 2.46048  Sterimol/B3: 3.96424
  Sterimol/B4: 5.74014  Sterimol/L: 13.8029 
 
 Surface and Volume Properties
  Accessible surface: 456.246  Positive charged surface: 363.985  Negative charged surface: 92.2609  Volume: 220
  Hydrophobic surface: 180.575  Hydrophilic surface: 275.671
 
 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


MMs03283872
PUBCHEM-ZINC05488404