MMsINC Database Search


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MMsINC code: MMs00830240

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCCc1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N3O/c20-16(17-11-10-12-6-2-1-3-7-12)15-18-13-8-4-5-9-14(13)19-15/h1-9H,10-11H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6055 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.6119	SlogP: 2.53537	Reactive groups: 0

Topological Properties
Globularity: 0.0361404	Sterimol/B1: 3.61718	Sterimol/B2: 3.61813	Sterimol/B3: 3.70369
Sterimol/B4: 4.32285	Sterimol/L: 18.3479

Surface and Volume Properties
Accessible surface: 533.854	Positive charged surface: 311.394	Negative charged surface: 222.46	Volume: 263.625
Hydrophobic surface: 438.797	Hydrophilic surface: 95.057

Pharmacophoric Properties
Hydrogen bond donors: 3	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.