MMsINC Database Search


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MMsINC code: MMs01890641

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

Oc1cc(ccc1)C1n2c3c(nc2NC(C)=C1C(OC)=O)cccc3

InChI:

InChI=1/C19H17N3O3/c1-11-16(18(24)25-2)17(12-6-5-7-13(23)10-12)22-15-9-4-3-8-14(15)21-19(22)20-11/h3-10,17,23H,1-2H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4247 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.64807	SlogP: 3.2993	Reactive groups: 0

Topological Properties
Globularity: 0.18243	Sterimol/B1: 2.14501	Sterimol/B2: 4.39209	Sterimol/B3: 4.41199
Sterimol/B4: 9.4723	Sterimol/L: 14.5683

Surface and Volume Properties
Accessible surface: 556.294	Positive charged surface: 348.053	Negative charged surface: 208.242	Volume: 312.625
Hydrophobic surface: 418.631	Hydrophilic surface: 137.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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.