MMsINC Database Search


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MMsINC code: MMs02702807

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

Oc1ccc(\N=C\c2cc(n(c2C)-c2ncccc2)C)cc1

InChI:

InChI=1/C18H17N3O/c1-13-11-15(12-20-16-6-8-17(22)9-7-16)14(2)21(13)18-5-3-4-10-19-18/h3-12,22H,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1499 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -2.78866	SlogP: 3.94534	Reactive groups: 0

Topological Properties
Globularity: 0.0327803	Sterimol/B1: 2.17194	Sterimol/B2: 2.33362	Sterimol/B3: 3.75866
Sterimol/B4: 7.37199	Sterimol/L: 17.3059

Surface and Volume Properties
Accessible surface: 557.536	Positive charged surface: 344.294	Negative charged surface: 213.241	Volume: 295.125
Hydrophobic surface: 473.791	Hydrophilic surface: 83.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.