MMsINC Database Search


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MMsINC code: MMs03250173

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)C(n1nnc2c1cccc2)C

InChI:

InChI=1/C15H15N3O/c1-11(12-7-9-13(19-2)10-8-12)18-15-6-4-3-5-14(15)16-17-18/h3-11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0791 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.19616	SlogP: 3.1447	Reactive groups: 0

Topological Properties
Globularity: 0.147523	Sterimol/B1: 2.3102	Sterimol/B2: 2.32185	Sterimol/B3: 5.74271
Sterimol/B4: 6.45245	Sterimol/L: 15.0959

Surface and Volume Properties
Accessible surface: 490.301	Positive charged surface: 292.998	Negative charged surface: 197.303	Volume: 252.125
Hydrophobic surface: 411.654	Hydrophilic surface: 78.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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.