MMsINC Database Search


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MMsINC code: MMs02076342

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C1NC(=NN=C1Cc1ccc(cc1)C)NCc1ccccc1

InChI:

InChI=1/C18H18N4O/c1-13-7-9-14(10-8-13)11-16-17(23)20-18(22-21-16)19-12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H2,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6658 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.84448	SlogP: 2.43549	Reactive groups: 0

Topological Properties
Globularity: 0.063533	Sterimol/B1: 2.06883	Sterimol/B2: 3.61722	Sterimol/B3: 3.62003
Sterimol/B4: 8.46774	Sterimol/L: 18.1797

Surface and Volume Properties
Accessible surface: 590.579	Positive charged surface: 359.721	Negative charged surface: 230.858	Volume: 305.5
Hydrophobic surface: 461.996	Hydrophilic surface: 128.583

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.