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MMsINC code: MMs03877352

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1ccc(Nc2ccc(N)cc2)cc1)C

InChI:

InChI=1/C14H15N3O/c1-10(18)16-12-6-8-14(9-7-12)17-13-4-2-11(15)3-5-13/h2-9,17H,15H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5863 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.93553	SlogP: 2.9708	Reactive groups: 0

Topological Properties
Globularity: 0.0274327	Sterimol/B1: 2.52986	Sterimol/B2: 2.86365	Sterimol/B3: 3.10265
Sterimol/B4: 4.91183	Sterimol/L: 16.4367

Surface and Volume Properties
Accessible surface: 480.352	Positive charged surface: 302.509	Negative charged surface: 177.844	Volume: 239.125
Hydrophobic surface: 347.547	Hydrophilic surface: 132.805

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.