MMsINC Database Search


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MMsINC code: MMs01669754

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(NNC(=O)c1cccnc1)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C20H17N3O2/c24-19(17-10-6-12-21-14-17)22-23-20(25)18-11-5-4-9-16(18)13-15-7-2-1-3-8-15/h1-12,14H,13H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.617 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.44164	SlogP: 2.74717	Reactive groups: 0

Topological Properties
Globularity: 0.0286692	Sterimol/B1: 2.48999	Sterimol/B2: 3.61043	Sterimol/B3: 3.66343
Sterimol/B4: 7.78639	Sterimol/L: 18.983

Surface and Volume Properties
Accessible surface: 594.13	Positive charged surface: 354.508	Negative charged surface: 239.622	Volume: 321.375
Hydrophobic surface: 494.474	Hydrophilic surface: 99.656

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.