MMsINC Database Search


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MMsINC code: MMs00434364

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

Oc1ccccc1\C=N\Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C17H15N3O/c1-12-10-16(14-7-3-4-8-15(14)19-12)20-18-11-13-6-2-5-9-17(13)21/h2-11,21H,1H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0224 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.54689	SlogP: 3.69482	Reactive groups: 0

Topological Properties
Globularity: 0.00427887	Sterimol/B1: 1.97396	Sterimol/B2: 2.18153	Sterimol/B3: 2.51576
Sterimol/B4: 8.55974	Sterimol/L: 16.2874

Surface and Volume Properties
Accessible surface: 523.885	Positive charged surface: 310.471	Negative charged surface: 207.823	Volume: 275.75
Hydrophobic surface: 446.581	Hydrophilic surface: 77.304

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.