MMsINC Database Search


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MMsINC code: MMs00855255

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C)c1ccccc1

InChI:

InChI=1/C21H17N3O/c1-15-7-6-12-24-14-19(23-20(15)24)17-10-5-11-18(13-17)22-21(25)16-8-3-2-4-9-16/h2-14H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5058 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -4.99784	SlogP: 4.69	Reactive groups: 0

Topological Properties
Globularity: 0.0165843	Sterimol/B1: 2.35582	Sterimol/B2: 2.4143	Sterimol/B3: 3.38456
Sterimol/B4: 9.72187	Sterimol/L: 17.821

Surface and Volume Properties
Accessible surface: 603.191	Positive charged surface: 328.317	Negative charged surface: 274.874	Volume: 325.875
Hydrophobic surface: 544.024	Hydrophilic surface: 59.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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.