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PUBCHEM-ZINC05986705

 MMsINC code: MMs03478904
Type: Neutral
Formula: C18H23N5O
SMILES:   O=C(NCc1cccnc1)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C18H23N5O/c1-13-9-14(2)22-18(21-13)23-8-4-6-16(12-23)17(24)20-11-15-5-3-7-19-10-15/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3,(H,20,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -2.43486  SlogP: 2.28764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753991  Sterimol/B1: 2.12886  Sterimol/B2: 2.2207  Sterimol/B3: 5.0539
  Sterimol/B4: 9.25683  Sterimol/L: 16.1519 
 
 Surface and Volume Properties
  Accessible surface: 621.565  Positive charged surface: 463.178  Negative charged surface: 158.387  Volume: 325.125
  Hydrophobic surface: 540.834  Hydrophilic surface: 80.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.