MMsINC Database Search


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MMsINC code: MMs01717646

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N1CCCc2c1cccc2)Cn1nnc2c1cccc2

InChI:

InChI=1/C17H16N4O/c22-17(12-21-16-10-4-2-8-14(16)18-19-21)20-11-5-7-13-6-1-3-9-15(13)20/h1-4,6,8-10H,5,7,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5439 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.32675	SlogP: 2.67707	Reactive groups: 0

Topological Properties
Globularity: 0.0846141	Sterimol/B1: 2.7084	Sterimol/B2: 3.97267	Sterimol/B3: 4.30086
Sterimol/B4: 7.25211	Sterimol/L: 14.8952

Surface and Volume Properties
Accessible surface: 517.203	Positive charged surface: 296.237	Negative charged surface: 220.966	Volume: 281
Hydrophobic surface: 442.001	Hydrophilic surface: 75.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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.