MMsINC Database Search


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MMsINC code: MMs03242269

Type: Neutral
Formula: C₁₈H₁₂N₄O

SMILES:

O=C(Nc1cccnc1)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C18H12N4O/c23-18(20-12-5-4-10-19-11-12)13-6-3-9-16-17(13)22-15-8-2-1-7-14(15)21-16/h1-11H,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.703 kcal/mol

Physical Properties
Molecular Weight: 300.321 g/mol	logS: -3.21141	SlogP: 3.4303	Reactive groups: 0

Topological Properties
Globularity: 0.0100361	Sterimol/B1: 2.6023	Sterimol/B2: 2.79208	Sterimol/B3: 3.45458
Sterimol/B4: 7.91797	Sterimol/L: 16.0436

Surface and Volume Properties
Accessible surface: 528.904	Positive charged surface: 323.123	Negative charged surface: 205.781	Volume: 282.5
Hydrophobic surface: 439.419	Hydrophilic surface: 89.485

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.