MMsINC Database Search


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MMsINC code: MMs02794760

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(Nc1ccc(Nc2ncnc(c2)-c2ccccc2)cc1)C

InChI:

InChI=1/C18H16N4O/c1-13(23)21-15-7-9-16(10-8-15)22-18-11-17(19-12-20-18)14-5-3-2-4-6-14/h2-12H,1H3,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.426 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.82395	SlogP: 3.8456	Reactive groups: 0

Topological Properties
Globularity: 0.00876467	Sterimol/B1: 2.59097	Sterimol/B2: 2.70409	Sterimol/B3: 4.05849
Sterimol/B4: 4.5108	Sterimol/L: 19.8604

Surface and Volume Properties
Accessible surface: 567.496	Positive charged surface: 342.811	Negative charged surface: 219.278	Volume: 297.5
Hydrophobic surface: 443.86	Hydrophilic surface: 123.636

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.