MMsINC Database Search


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MMsINC code: MMs02115597

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C16H15N3O/c1-10-7-11(2)9-12(8-10)17-16-18-14-6-4-3-5-13(14)15(20)19-16/h3-9H,1-2H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1784 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.80437	SlogP: 3.14644	Reactive groups: 0

Topological Properties
Globularity: 0.0525901	Sterimol/B1: 2.06884	Sterimol/B2: 2.31439	Sterimol/B3: 4.18015
Sterimol/B4: 7.30941	Sterimol/L: 14.6622

Surface and Volume Properties
Accessible surface: 493.445	Positive charged surface: 297.261	Negative charged surface: 196.184	Volume: 258
Hydrophobic surface: 389.516	Hydrophilic surface: 103.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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.