MMsINC Database Search


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MMsINC code: MMs01028181

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C17H18N4O2/c1-12(14-7-4-3-5-8-14)19-16(22)13(2)21-17(23)15-9-6-10-20(15)11-18-21/h3-13H,1-2H3,(H,19,22)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8083 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.14918	SlogP: 2.0967	Reactive groups: 0

Topological Properties
Globularity: 0.0994482	Sterimol/B1: 2.00743	Sterimol/B2: 3.97798	Sterimol/B3: 4.64408
Sterimol/B4: 6.4332	Sterimol/L: 17.5304

Surface and Volume Properties
Accessible surface: 569.847	Positive charged surface: 325.193	Negative charged surface: 244.654	Volume: 301
Hydrophobic surface: 409.917	Hydrophilic surface: 159.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.