MMsINC Database Search


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MMsINC code: MMs02137205

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccc(N)cc2)c1C

InChI:

InChI=1/C17H15N3O2/c1-11-15(16(20-22-11)12-5-3-2-4-6-12)17(21)19-14-9-7-13(18)8-10-14/h2-10H,18H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1429 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.43067	SlogP: 3.48452	Reactive groups: 0

Topological Properties
Globularity: 0.0680327	Sterimol/B1: 2.38867	Sterimol/B2: 3.21716	Sterimol/B3: 3.48814
Sterimol/B4: 9.83243	Sterimol/L: 14.6849

Surface and Volume Properties
Accessible surface: 534.519	Positive charged surface: 284.114	Negative charged surface: 250.405	Volume: 281.5
Hydrophobic surface: 409.396	Hydrophilic surface: 125.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.