MMsINC Database Search


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MMsINC code: MMs01611256

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O=C(NNC(=O)Cc1c2c([nH]c1)cccc2)c1ccccc1-n1cccc1

InChI:

InChI=1/C21H18N4O2/c26-20(13-15-14-22-18-9-3-1-7-16(15)18)23-24-21(27)17-8-2-4-10-19(17)25-11-5-6-12-25/h1-12,14,22H,13H2,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.002 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.09586	SlogP: 2.96227	Reactive groups: 0

Topological Properties
Globularity: 0.069731	Sterimol/B1: 2.52763	Sterimol/B2: 5.09157	Sterimol/B3: 5.99731
Sterimol/B4: 6.39064	Sterimol/L: 17.2638

Surface and Volume Properties
Accessible surface: 633.717	Positive charged surface: 356.994	Negative charged surface: 273.021	Volume: 343
Hydrophobic surface: 488.243	Hydrophilic surface: 145.474

Pharmacophoric Properties
Hydrogen bond donors: 3	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.