MMsINC Database Search


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MMsINC code: MMs00495789

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(n1nnc2c1cccc2)C(CC)c1ccccc1

InChI:

InChI=1/C16H15N3O/c1-2-13(12-8-4-3-5-9-12)16(20)19-15-11-7-6-10-14(15)17-18-19/h3-11,13H,2H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0232 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.98434	SlogP: 3.2653	Reactive groups: 0

Topological Properties
Globularity: 0.104355	Sterimol/B1: 2.15944	Sterimol/B2: 2.70476	Sterimol/B3: 4.70664
Sterimol/B4: 6.7318	Sterimol/L: 14.492

Surface and Volume Properties
Accessible surface: 492.628	Positive charged surface: 264.307	Negative charged surface: 228.321	Volume: 261.5
Hydrophobic surface: 403.529	Hydrophilic surface: 89.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.