MMsINC Database Search


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MMsINC code: MMs00181004

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(Nc1ccccc1CC)c1c2n(nc1)C(=CC(=N2)C)C

InChI:

InChI=1/C17H18N4O/c1-4-13-7-5-6-8-15(13)20-17(22)14-10-18-21-12(3)9-11(2)19-16(14)21/h5-10H,4H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4644 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.86244	SlogP: 3.66457	Reactive groups: 0

Topological Properties
Globularity: 0.0249847	Sterimol/B1: 2.50219	Sterimol/B2: 2.51026	Sterimol/B3: 3.41242
Sterimol/B4: 7.48567	Sterimol/L: 15.1219

Surface and Volume Properties
Accessible surface: 553.476	Positive charged surface: 337.272	Negative charged surface: 216.204	Volume: 292.25
Hydrophobic surface: 474.899	Hydrophilic surface: 78.577

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.