MMsINC Database Search


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MMsINC code: MMs02253883

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(C(=O)c1cc(nc2nc(N)ccc12)-c1ccccc1)CC

InChI:

InChI=1/C17H15N3O2/c1-2-22-17(21)13-10-14(11-6-4-3-5-7-11)19-16-12(13)8-9-15(18)20-16/h3-10H,2H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1555 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -5.56116	SlogP: 3.0557	Reactive groups: 0

Topological Properties
Globularity: 0.00919497	Sterimol/B1: 2.22943	Sterimol/B2: 2.42862	Sterimol/B3: 2.55323
Sterimol/B4: 12.0925	Sterimol/L: 13.4897

Surface and Volume Properties
Accessible surface: 540.869	Positive charged surface: 329.044	Negative charged surface: 201.064	Volume: 280.625
Hydrophobic surface: 372.065	Hydrophilic surface: 168.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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.