MMsINC Database Search


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MMsINC code: MMs03452177

Type: Neutral
Formula: C₁₇H₁₂N₄O

SMILES:

O=C1Nc2cccnc2N(c2ncccc12)c1ccccc1

InChI:

InChI=1/C17H12N4O/c22-17-13-8-4-10-18-15(13)21(12-6-2-1-3-7-12)16-14(20-17)9-5-11-19-16/h1-11H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.277 kcal/mol

Physical Properties
Molecular Weight: 288.31 g/mol	logS: -3.39074	SlogP: 3.5121	Reactive groups: 0

Topological Properties
Globularity: 0.226323	Sterimol/B1: 3.9381	Sterimol/B2: 4.34645	Sterimol/B3: 5.89763
Sterimol/B4: 5.93793	Sterimol/L: 11.4675

Surface and Volume Properties
Accessible surface: 492.039	Positive charged surface: 291.318	Negative charged surface: 200.72	Volume: 265.625
Hydrophobic surface: 412.588	Hydrophilic surface: 79.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.