MMsINC Database Search


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MMsINC code: MMs03426549

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(n1nnc2c1cccc2)CC(C)c1ccccc1

InChI:

InChI=1/C16H15N3O/c1-12(13-7-3-2-4-8-13)11-16(20)19-15-10-6-5-9-14(15)17-18-19/h2-10,12H,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1715 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.66449	SlogP: 3.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0564228	Sterimol/B1: 2.29529	Sterimol/B2: 2.32912	Sterimol/B3: 4.866
Sterimol/B4: 5.82506	Sterimol/L: 16.5667

Surface and Volume Properties
Accessible surface: 500.36	Positive charged surface: 261.645	Negative charged surface: 238.715	Volume: 260.75
Hydrophobic surface: 407.043	Hydrophilic surface: 93.317

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.