MMsINC Database Search


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MMsINC code: MMs01028175

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)Nc1cc(ccc1C)C)C

InChI:

InChI=1/C17H18N4O2/c1-11-6-7-12(2)14(9-11)19-16(22)13(3)21-17(23)15-5-4-8-20(15)10-18-21/h4-10,13H,1-3H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0461 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.51232	SlogP: 2.37934	Reactive groups: 0

Topological Properties
Globularity: 0.0759497	Sterimol/B1: 1.969	Sterimol/B2: 3.71765	Sterimol/B3: 3.95199
Sterimol/B4: 7.68592	Sterimol/L: 16.0305

Surface and Volume Properties
Accessible surface: 566.44	Positive charged surface: 338.082	Negative charged surface: 228.358	Volume: 300
Hydrophobic surface: 433.731	Hydrophilic surface: 132.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.