MMsINC Database Search


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MMsINC code: MMs00969178

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C1NC(c2c1[nH]nc2-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O/c1-11-3-7-13(8-4-11)16-15-17(14-9-5-12(2)6-10-14)21-22-18(15)19(23)20-16/h3-10,16H,1-2H3,(H,20,23)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6742 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.35329	SlogP: 3.62184	Reactive groups: 0

Topological Properties
Globularity: 0.103029	Sterimol/B1: 3.33111	Sterimol/B2: 3.47368	Sterimol/B3: 4.73287
Sterimol/B4: 7.44646	Sterimol/L: 12.6437

Surface and Volume Properties
Accessible surface: 534.377	Positive charged surface: 309.987	Negative charged surface: 224.39	Volume: 294.875
Hydrophobic surface: 387.677	Hydrophilic surface: 146.7

Pharmacophoric Properties
Hydrogen bond donors: 3	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.