MMsINC Database Search


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MMsINC code: MMs00729544

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C)c1ccc(NC(=O)c2cccnc2Nc2ccccc2)cc1

InChI:

InChI=1/C19H17N3O2/c1-24-16-11-9-15(10-12-16)22-19(23)17-8-5-13-20-18(17)21-14-6-3-2-4-7-14/h2-13H,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.163 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.07869	SlogP: 4.0861	Reactive groups: 0

Topological Properties
Globularity: 0.0362915	Sterimol/B1: 2.48655	Sterimol/B2: 3.44705	Sterimol/B3: 4.10248
Sterimol/B4: 8.27748	Sterimol/L: 17.1713

Surface and Volume Properties
Accessible surface: 584.251	Positive charged surface: 377.051	Negative charged surface: 207.2	Volume: 306
Hydrophobic surface: 527.604	Hydrophilic surface: 56.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.