MMsINC Database Search


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MMsINC code: MMs00832850

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)-c1ccccc1C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.722 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.65291	SlogP: 4.58622	Reactive groups: 0

Topological Properties
Globularity: 0.0531074	Sterimol/B1: 2.40173	Sterimol/B2: 3.17851	Sterimol/B3: 5.13647
Sterimol/B4: 5.68133	Sterimol/L: 19.0602

Surface and Volume Properties
Accessible surface: 587.592	Positive charged surface: 330.589	Negative charged surface: 257.003	Volume: 325.875
Hydrophobic surface: 520.975	Hydrophilic surface: 66.617

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.