MMsINC Database Search


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MMsINC code: MMs00165649

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.818 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.64878	SlogP: 3.11207	Reactive groups: 0

Topological Properties
Globularity: 0.0687346	Sterimol/B1: 2.79944	Sterimol/B2: 3.83814	Sterimol/B3: 3.84797
Sterimol/B4: 7.06119	Sterimol/L: 15.1031

Surface and Volume Properties
Accessible surface: 518.927	Positive charged surface: 322.313	Negative charged surface: 196.614	Volume: 262.25
Hydrophobic surface: 428.936	Hydrophilic surface: 89.991

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.