MMsINC Database Search


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MMsINC code: MMs00610872

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(NC(C)c1cc(ccc1C)C)c1nccnc1

InChI:

InChI=1/C15H17N3O/c1-10-4-5-11(2)13(8-10)12(3)18-15(19)14-9-16-6-7-17-14/h4-9,12H,1-3H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0226 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.2106	SlogP: 2.67994	Reactive groups: 0

Topological Properties
Globularity: 0.0712399	Sterimol/B1: 1.97776	Sterimol/B2: 3.26443	Sterimol/B3: 3.64924
Sterimol/B4: 7.65371	Sterimol/L: 14.219

Surface and Volume Properties
Accessible surface: 504.649	Positive charged surface: 341.176	Negative charged surface: 163.473	Volume: 262.625
Hydrophobic surface: 419.003	Hydrophilic surface: 85.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.