MMsINC Database Search


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MMsINC code: MMs03411810

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C1N(c2cccnc2N(c2c1cccc2)CC)C

InChI:

InChI=1/C15H15N3O/c1-3-18-12-8-5-4-7-11(12)15(19)17(2)13-9-6-10-16-14(13)18/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.799 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -2.73498	SlogP: 2.8296	Reactive groups: 0

Topological Properties
Globularity: 0.408646	Sterimol/B1: 2.27834	Sterimol/B2: 2.95127	Sterimol/B3: 5.92054
Sterimol/B4: 6.46016	Sterimol/L: 11.6423

Surface and Volume Properties
Accessible surface: 455.833	Positive charged surface: 306.087	Negative charged surface: 149.747	Volume: 248.5
Hydrophobic surface: 391.889	Hydrophilic surface: 63.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.