MMsINC Database Search


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MMsINC code: MMs00427586

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

o1nc(nc1C(NC(=O)c1ccncc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C17H16N4O2/c1-11-3-5-13(6-4-11)15-20-17(23-21-15)12(2)19-16(22)14-7-9-18-10-8-14/h3-10,12H,1-2H3,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2323 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.64075	SlogP: 3.02652	Reactive groups: 0

Topological Properties
Globularity: 0.0528602	Sterimol/B1: 2.64245	Sterimol/B2: 4.14372	Sterimol/B3: 4.58122
Sterimol/B4: 5.32139	Sterimol/L: 18.8002

Surface and Volume Properties
Accessible surface: 581.258	Positive charged surface: 352.194	Negative charged surface: 229.064	Volume: 294.25
Hydrophobic surface: 460.539	Hydrophilic surface: 120.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.