MMsINC Database Search


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MMsINC code: MMs02665289

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(N\N=C/1\CCCc2c\1cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17N3O/c23-19(16-12-20-17-10-4-3-9-15(16)17)22-21-18-11-5-7-13-6-1-2-8-14(13)18/h1-4,6,8-10,12,20H,5,7,11H2,(H,22,23)/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.039 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.70786	SlogP: 3.63827	Reactive groups: 0

Topological Properties
Globularity: 0.0285956	Sterimol/B1: 2.38986	Sterimol/B2: 2.53	Sterimol/B3: 3.84275
Sterimol/B4: 7.53976	Sterimol/L: 16.2571

Surface and Volume Properties
Accessible surface: 534.928	Positive charged surface: 309.666	Negative charged surface: 220.159	Volume: 295.875
Hydrophobic surface: 433.277	Hydrophilic surface: 101.651

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.