MMsINC Database Search


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MMsINC code: MMs00341264

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(CCn1nnc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C15H15N3O/c1-12-6-8-13(9-7-12)19-11-10-18-15-5-3-2-4-14(15)16-17-18/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0022 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.36931	SlogP: 3.08512	Reactive groups: 0

Topological Properties
Globularity: 0.0707857	Sterimol/B1: 2.31075	Sterimol/B2: 3.70007	Sterimol/B3: 4.13028
Sterimol/B4: 5.58299	Sterimol/L: 15.9575

Surface and Volume Properties
Accessible surface: 508.144	Positive charged surface: 280.082	Negative charged surface: 228.062	Volume: 254.125
Hydrophobic surface: 442.272	Hydrophilic surface: 65.872

Pharmacophoric Properties
Hydrogen bond donors: 0	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.