MMsINC Database Search


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MMsINC code: MMs02747034

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c2c(ccc1)c(\N=C\c1ccc(N(C)C)cc1)ccc2

InChI:

InChI=1/C18H17N3/c1-21(2)15-10-8-14(9-11-15)13-20-18-7-3-6-17-16(18)5-4-12-19-17/h3-13H,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2543 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -3.82557	SlogP: 4.0514	Reactive groups: 0

Topological Properties
Globularity: 0.0326643	Sterimol/B1: 2.49977	Sterimol/B2: 3.95276	Sterimol/B3: 4.22378
Sterimol/B4: 5.55338	Sterimol/L: 16.4762

Surface and Volume Properties
Accessible surface: 535.985	Positive charged surface: 377.311	Negative charged surface: 153.54	Volume: 287.625
Hydrophobic surface: 503.576	Hydrophilic surface: 32.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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.