MMsINC Database Search


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MMsINC code: MMs03135349

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

o1cccc1C1N(N=C(C1)c1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O/c1-14-4-6-16(7-5-14)22-18(19-3-2-12-23-19)13-17(21-22)15-8-10-20-11-9-15/h2-12,18H,13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9017 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.1473	SlogP: 4.43422	Reactive groups: 0

Topological Properties
Globularity: 0.0679335	Sterimol/B1: 2.91659	Sterimol/B2: 3.4204	Sterimol/B3: 4.36183
Sterimol/B4: 8.64541	Sterimol/L: 15.7758

Surface and Volume Properties
Accessible surface: 560.202	Positive charged surface: 348.397	Negative charged surface: 211.805	Volume: 303.875
Hydrophobic surface: 524.16	Hydrophilic surface: 36.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.