MMsINC Database Search


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MMsINC code: MMs02449073

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=C(NCC(=O)N\N=C/c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C18H16N4O2/c23-17(12-20-18(24)13-6-2-1-3-7-13)22-21-11-14-10-19-16-9-5-4-8-15(14)16/h1-11,19H,12H2,(H,20,24)(H,22,23)/b21-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.218 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.00062	SlogP: 2.048	Reactive groups: 0

Topological Properties
Globularity: 0.00856584	Sterimol/B1: 2.73228	Sterimol/B2: 2.90075	Sterimol/B3: 4.18595
Sterimol/B4: 4.37569	Sterimol/L: 20.1632

Surface and Volume Properties
Accessible surface: 590.096	Positive charged surface: 319.992	Negative charged surface: 263.795	Volume: 303.875
Hydrophobic surface: 416.956	Hydrophilic surface: 173.14

Pharmacophoric Properties
Hydrogen bond donors: 3	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.