MMsINC Database Search


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MMsINC code: MMs01673364

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O(CC(=O)NC(C#N)(C)C1CC1)c1nc(nc2c1cccc2)C

InChI:

InChI=1/C17H18N4O2/c1-11-19-14-6-4-3-5-13(14)16(20-11)23-9-15(22)21-17(2,10-18)12-7-8-12/h3-6,12H,7-9H2,1-2H3,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8676 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.99421	SlogP: 2.1255	Reactive groups: 0

Topological Properties
Globularity: 0.0349827	Sterimol/B1: 1.969	Sterimol/B2: 3.57197	Sterimol/B3: 4.16678
Sterimol/B4: 8.87968	Sterimol/L: 16.9068

Surface and Volume Properties
Accessible surface: 582.284	Positive charged surface: 349.89	Negative charged surface: 227.084	Volume: 301.25
Hydrophobic surface: 400.375	Hydrophilic surface: 181.909

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.