MMsINC Database Search


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MMsINC code: MMs00974154

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N(Cc2ccccc2)C(Nc2cccnc2)c2c1cccc2

InChI:

InChI=1/C20H17N3O/c24-20-18-11-5-4-10-17(18)19(22-16-9-6-12-21-13-16)23(20)14-15-7-2-1-3-8-15/h1-13,19,22H,14H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1302 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -3.52871	SlogP: 4.2102	Reactive groups: 0

Topological Properties
Globularity: 0.182409	Sterimol/B1: 2.33105	Sterimol/B2: 3.24101	Sterimol/B3: 5.0405
Sterimol/B4: 9.59435	Sterimol/L: 12.9294

Surface and Volume Properties
Accessible surface: 547.114	Positive charged surface: 331.855	Negative charged surface: 215.259	Volume: 314
Hydrophobic surface: 477.135	Hydrophilic surface: 69.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.