MMsINC Database Search


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MMsINC code: MMs00488162

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C1N(C)C(=O)N=C2N(c3c(C=C12)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C19H15N3O2/c1-12-7-9-14(10-8-12)22-16-6-4-3-5-13(16)11-15-17(22)20-19(24)21(2)18(15)23/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1009 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.17003	SlogP: 3.52062	Reactive groups: 0

Topological Properties
Globularity: 0.0711008	Sterimol/B1: 3.59032	Sterimol/B2: 3.62242	Sterimol/B3: 3.62367
Sterimol/B4: 8.98001	Sterimol/L: 13.9938

Surface and Volume Properties
Accessible surface: 538.866	Positive charged surface: 330.976	Negative charged surface: 207.89	Volume: 299.125
Hydrophobic surface: 448.104	Hydrophilic surface: 90.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.