MMsINC Database Search


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MMsINC code: MMs02654282

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1n(nc(c1)-c1ccccc1)C

InChI:

InChI=1/C18H17N3O/c1-13-8-10-15(11-9-13)19-18(22)17-12-16(20-21(17)2)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2682 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.70694	SlogP: 4.00702	Reactive groups: 0

Topological Properties
Globularity: 0.0136832	Sterimol/B1: 2.5625	Sterimol/B2: 2.98313	Sterimol/B3: 3.45115
Sterimol/B4: 5.91873	Sterimol/L: 18.682

Surface and Volume Properties
Accessible surface: 557.41	Positive charged surface: 328.081	Negative charged surface: 229.329	Volume: 291.75
Hydrophobic surface: 499.198	Hydrophilic surface: 58.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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.