MMsINC Database Search


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MMsINC code: MMs02677738

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(c1c2c([nH]nc2C)nc2c1cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C18H15N3O2/c1-11-16-17(23-13-9-7-12(22-2)8-10-13)14-5-3-4-6-15(14)19-18(16)21-20-11/h3-10H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.042 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -5.63968	SlogP: 4.22042	Reactive groups: 0

Topological Properties
Globularity: 0.209529	Sterimol/B1: 2.27519	Sterimol/B2: 3.74773	Sterimol/B3: 4.51793
Sterimol/B4: 8.9012	Sterimol/L: 13.5521

Surface and Volume Properties
Accessible surface: 530.339	Positive charged surface: 340.717	Negative charged surface: 184.215	Volume: 289.25
Hydrophobic surface: 440.656	Hydrophilic surface: 89.683

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.