MMsINC Database Search


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MMsINC code: MMs00059850

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(NCc1cccnc1)c1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H18N4O2/c25-19(23-13-15-3-1-9-21-11-15)17-5-7-18(8-6-17)20(26)24-14-16-4-2-10-22-12-16/h1-12H,13-14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1549 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -2.69666	SlogP: 2.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0410547	Sterimol/B1: 2.75221	Sterimol/B2: 3.09796	Sterimol/B3: 4.74299
Sterimol/B4: 8.18482	Sterimol/L: 17.0164

Surface and Volume Properties
Accessible surface: 643.003	Positive charged surface: 421.247	Negative charged surface: 221.756	Volume: 333.375
Hydrophobic surface: 517.594	Hydrophilic surface: 125.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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.