MMsINC Database Search


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MMsINC code: MMs03106705

Type: Neutral
Formula: C₁₈H₁₈N₆O

SMILES:

O=C1N(c2nc(ncc2N=C1c1c2c(n(c1)C)cccc2)NCC)C

InChI:

InChI=1/C18H18N6O/c1-4-19-18-20-9-13-16(22-18)24(3)17(25)15(21-13)12-10-23(2)14-8-6-5-7-11(12)14/h5-10H,4H2,1-3H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.747 kcal/mol

Physical Properties
Molecular Weight: 334.383 g/mol	logS: -3.9768	SlogP: 2.8565	Reactive groups: 0

Topological Properties
Globularity: 0.00731569	Sterimol/B1: 2.37755	Sterimol/B2: 2.51821	Sterimol/B3: 4.87475
Sterimol/B4: 6.36593	Sterimol/L: 17.727

Surface and Volume Properties
Accessible surface: 590.815	Positive charged surface: 439.592	Negative charged surface: 145.27	Volume: 320.125
Hydrophobic surface: 458.138	Hydrophilic surface: 132.677

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.