MMsINC Database Search


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MMsINC code: MMs01695211

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)C)Nc1ncc(cc1)C

InChI:

InChI=1/C14H15N3O/c1-10-4-3-5-12(8-10)16-14(18)17-13-7-6-11(2)9-15-13/h3-9H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7581 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.93956	SlogP: 3.34244	Reactive groups: 0

Topological Properties
Globularity: 0.024144	Sterimol/B1: 2.1183	Sterimol/B2: 2.33238	Sterimol/B3: 3.38853
Sterimol/B4: 6.62991	Sterimol/L: 15.463

Surface and Volume Properties
Accessible surface: 495.729	Positive charged surface: 322.303	Negative charged surface: 173.426	Volume: 240.25
Hydrophobic surface: 417.392	Hydrophilic surface: 78.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.