MMsINC Database Search


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MMsINC code: MMs00321070

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(CC)c1cc2nc([nH]c2cc1)-c1ccc(N)cc1

InChI:

InChI=1/C15H15N3O/c1-2-19-12-7-8-13-14(9-12)18-15(17-13)10-3-5-11(16)6-4-10/h3-9H,2,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2111 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -4.58871	SlogP: 3.2108	Reactive groups: 0

Topological Properties
Globularity: 0.00444944	Sterimol/B1: 2.37516	Sterimol/B2: 2.37619	Sterimol/B3: 3.04964
Sterimol/B4: 5.14884	Sterimol/L: 18.073

Surface and Volume Properties
Accessible surface: 501.181	Positive charged surface: 323.178	Negative charged surface: 178.003	Volume: 250.375
Hydrophobic surface: 374.711	Hydrophilic surface: 126.47

Pharmacophoric Properties
Hydrogen bond donors: 3	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.