MMsINC Database Search


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MMsINC code: MMs03937464

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(NNc1c2cc(ccc2nc2c1cccc2)C)c1cccnc1

InChI:

InChI=1/C20H16N4O/c1-13-8-9-18-16(11-13)19(15-6-2-3-7-17(15)22-18)23-24-20(25)14-5-4-10-21-12-14/h2-12H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.381 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -4.70316	SlogP: 3.84832	Reactive groups: 0

Topological Properties
Globularity: 0.0291922	Sterimol/B1: 2.09114	Sterimol/B2: 2.98257	Sterimol/B3: 3.13405
Sterimol/B4: 10.2048	Sterimol/L: 16.0884

Surface and Volume Properties
Accessible surface: 569.784	Positive charged surface: 333.645	Negative charged surface: 226.503	Volume: 315
Hydrophobic surface: 474.699	Hydrophilic surface: 95.085

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.