MMsINC Database Search


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MMsINC code: MMs02106781

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O(C)c1ccccc1Nc1nccc(N(C)C)c1C#N

InChI:

InChI=1/C15H16N4O/c1-19(2)13-8-9-17-15(11(13)10-16)18-12-6-4-5-7-14(12)20-3/h4-9H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.295 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -2.38704	SlogP: 2.77148	Reactive groups: 0

Topological Properties
Globularity: 0.051176	Sterimol/B1: 2.44416	Sterimol/B2: 4.33598	Sterimol/B3: 4.87611
Sterimol/B4: 4.99597	Sterimol/L: 14.0938

Surface and Volume Properties
Accessible surface: 515.646	Positive charged surface: 385.849	Negative charged surface: 129.798	Volume: 269.125
Hydrophobic surface: 427.541	Hydrophilic surface: 88.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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.