MMsINC Database Search


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MMsINC code: MMs02625931

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C1N(c2c(N(c3ncccc13)CC)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.47 kcal/mol

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

Topological Properties
Globularity: 0.421697	Sterimol/B1: 2.30283	Sterimol/B2: 2.95925	Sterimol/B3: 6.1192
Sterimol/B4: 6.33762	Sterimol/L: 11.802

Surface and Volume Properties
Accessible surface: 456.241	Positive charged surface: 307.362	Negative charged surface: 148.879	Volume: 250.75
Hydrophobic surface: 392.256	Hydrophilic surface: 63.985

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.