MMsINC Database Search


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MMsINC code: MMs00405850

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)Cc1[nH]c2c(n1)cc(N)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5451 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.21059	SlogP: 2.74447	Reactive groups: 0

Topological Properties
Globularity: 0.107937	Sterimol/B1: 2.24542	Sterimol/B2: 2.75222	Sterimol/B3: 5.34422
Sterimol/B4: 5.94152	Sterimol/L: 15.1718

Surface and Volume Properties
Accessible surface: 503.207	Positive charged surface: 349.831	Negative charged surface: 153.376	Volume: 248.875
Hydrophobic surface: 395.324	Hydrophilic surface: 107.883

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.