MMsINC Database Search


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MMsINC code: MMs00331973

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C1Nc2n(c3c(n2)cccc3)C(C)=C1Cc1ccccc1C

InChI:

InChI=1/C19H17N3O/c1-12-7-3-4-8-14(12)11-15-13(2)22-17-10-6-5-9-16(17)20-19(22)21-18(15)23/h3-10H,11H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4342 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.54287	SlogP: 3.77049	Reactive groups: 0

Topological Properties
Globularity: 0.0970501	Sterimol/B1: 3.20327	Sterimol/B2: 3.40115	Sterimol/B3: 4.09758
Sterimol/B4: 6.4646	Sterimol/L: 14.9409

Surface and Volume Properties
Accessible surface: 506.857	Positive charged surface: 289.857	Negative charged surface: 217	Volume: 294.125
Hydrophobic surface: 412.2	Hydrophilic surface: 94.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.