MMsINC Database Search


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MMsINC code: MMs03135353

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

o1cccc1C1N(N=C(C1)c1cccnc1)c1ccccc1

InChI:

InChI=1/C18H15N3O/c1-2-7-15(8-3-1)21-17(18-9-5-11-22-18)12-16(20-21)14-6-4-10-19-13-14/h1-11,13,17H,12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1283 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -3.67338	SlogP: 4.1258	Reactive groups: 0

Topological Properties
Globularity: 0.0804458	Sterimol/B1: 3.01256	Sterimol/B2: 3.37722	Sterimol/B3: 4.41602
Sterimol/B4: 8.53198	Sterimol/L: 14.8514

Surface and Volume Properties
Accessible surface: 532.6	Positive charged surface: 319.842	Negative charged surface: 212.758	Volume: 284
Hydrophobic surface: 497.193	Hydrophilic surface: 35.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.