MMsINC Database Search


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MMsINC code: MMs03449581

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1cc(ccc1\N=C/1\N=N\C(=N\c2ncc(cc2)C)\c2c\1cccc2)C

InChI:

InChI=1/C20H16N6/c1-13-7-9-17(21-11-13)23-19-15-5-3-4-6-16(15)20(26-25-19)24-18-10-8-14(2)12-22-18/h3-12H,1-2H3/b23-19-,24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.76 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -4.55932	SlogP: 4.71584	Reactive groups: 0

Topological Properties
Globularity: 0.0322869	Sterimol/B1: 3.20412	Sterimol/B2: 3.52005	Sterimol/B3: 3.88664
Sterimol/B4: 5.97853	Sterimol/L: 18.5806

Surface and Volume Properties
Accessible surface: 591.216	Positive charged surface: 363.807	Negative charged surface: 227.409	Volume: 325.375
Hydrophobic surface: 490.545	Hydrophilic surface: 100.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.