MMsINC Database Search


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MMsINC code: MMs00842352

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(NC1CC1)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C18H15N3O/c22-18(20-13-7-8-13)15-10-17(12-4-3-9-19-11-12)21-16-6-2-1-5-14(15)16/h1-6,9-11,13H,7-8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.519 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -3.80897	SlogP: 3.189	Reactive groups: 0

Topological Properties
Globularity: 0.0204198	Sterimol/B1: 2.60332	Sterimol/B2: 2.67027	Sterimol/B3: 3.05713
Sterimol/B4: 10.2832	Sterimol/L: 14.4532

Surface and Volume Properties
Accessible surface: 534.928	Positive charged surface: 322.321	Negative charged surface: 201.536	Volume: 284.75
Hydrophobic surface: 423.96	Hydrophilic surface: 110.968

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.