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ENAMINE-ZINC04864505

 MMsINC code: MMs01559068
Type: Neutral
Formula: C10H11N5O
SMILES:   O=C(N)c1c(n[nH]c1N)Nc1ccccc1
InChI:   InChI=1/C10H11N5O/c11-8-7(9(12)16)10(15-14-8)13-6-4-2-1-3-5-6/h1-5H,(H2,12,16)(H4,11,13,14,15)

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Potential Energy
Epot(MMFF94)=51.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.232 g/mol  logS: -2.03676  SlogP: 0.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527325  Sterimol/B1: 3.01776  Sterimol/B2: 3.06299  Sterimol/B3: 3.89965
  Sterimol/B4: 4.54112  Sterimol/L: 12.8738 
 
 Surface and Volume Properties
  Accessible surface: 433.605  Positive charged surface: 261.447  Negative charged surface: 172.158  Volume: 199.25
  Hydrophobic surface: 204.64  Hydrophilic surface: 228.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.