MMsINC Database Search


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MMsINC code: MMs01883250

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)Cc1ncccc1

InChI:

InChI=1/C17H14N4O/c1-11-5-6-13-14(8-11)20-16-15(13)19-10-21(17(16)22)9-12-4-2-3-7-18-12/h2-8,10,20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4225 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -3.56116	SlogP: 3.45352	Reactive groups: 0

Topological Properties
Globularity: 0.0782764	Sterimol/B1: 3.27374	Sterimol/B2: 3.47754	Sterimol/B3: 4.50699
Sterimol/B4: 4.7882	Sterimol/L: 15.9279

Surface and Volume Properties
Accessible surface: 523.698	Positive charged surface: 332.591	Negative charged surface: 186.345	Volume: 277.625
Hydrophobic surface: 416.404	Hydrophilic surface: 107.294

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.