MMsINC Database Search


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MMsINC code: MMs02611317

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O=C(NCc1ccncc1)c1nc2c(cc1)cncc2-c1ccccc1

InChI:

InChI=1/C21H16N4O/c26-21(24-12-15-8-10-22-11-9-15)19-7-6-17-13-23-14-18(20(17)25-19)16-4-2-1-3-5-16/h1-11,13-14H,12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9935 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -3.95047	SlogP: 3.8882	Reactive groups: 0

Topological Properties
Globularity: 0.08664	Sterimol/B1: 2.48022	Sterimol/B2: 3.33616	Sterimol/B3: 3.90344
Sterimol/B4: 9.45986	Sterimol/L: 14.5387

Surface and Volume Properties
Accessible surface: 576.485	Positive charged surface: 381.369	Negative charged surface: 184.86	Volume: 328.625
Hydrophobic surface: 485.372	Hydrophilic surface: 91.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.