MMsINC Database Search


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MMsINC code: MMs01192959

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O1N=C(CC1C(=O)NCc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O2/c1-12-2-4-14(5-3-12)15-10-16(22-20-15)17(21)19-11-13-6-8-18-9-7-13/h2-9,16H,10-11H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0568 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.10435	SlogP: 2.46582	Reactive groups: 0

Topological Properties
Globularity: 0.0305847	Sterimol/B1: 3.34861	Sterimol/B2: 3.40428	Sterimol/B3: 3.4298
Sterimol/B4: 6.40422	Sterimol/L: 17.6955

Surface and Volume Properties
Accessible surface: 569.158	Positive charged surface: 361.837	Negative charged surface: 207.32	Volume: 289.75
Hydrophobic surface: 455.383	Hydrophilic surface: 113.775

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