MMsINC Database Search


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MMsINC code: MMs02654014

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8637 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -2.39214	SlogP: 2.53537	Reactive groups: 0

Topological Properties
Globularity: 0.0629542	Sterimol/B1: 2.53108	Sterimol/B2: 3.36996	Sterimol/B3: 4.19631
Sterimol/B4: 6.76121	Sterimol/L: 16.3341

Surface and Volume Properties
Accessible surface: 515.939	Positive charged surface: 330.911	Negative charged surface: 180.308	Volume: 264.25
Hydrophobic surface: 408.616	Hydrophilic surface: 107.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.