MMsINC Database Search


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MMsINC code: MMs00126684

Type: Neutral
Formula: C₁₄H₁₆N₆O₂

SMILES:

O=C1N(C)C2(NC=NN=C2N1C)C(=O)NCc1ccccc1

InChI:

InChI=1/C14H16N6O2/c1-19-11-14(16-9-17-18-11,20(2)13(19)22)12(21)15-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,21)(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5548 kcal/mol

Physical Properties
Molecular Weight: 300.322 g/mol	logS: -2.44408	SlogP: 0.2077	Reactive groups: 0

Topological Properties
Globularity: 0.124804	Sterimol/B1: 2.1107	Sterimol/B2: 3.51379	Sterimol/B3: 4.47344
Sterimol/B4: 7.04126	Sterimol/L: 14.5536

Surface and Volume Properties
Accessible surface: 527.575	Positive charged surface: 360.899	Negative charged surface: 166.676	Volume: 276.625
Hydrophobic surface: 382.073	Hydrophilic surface: 145.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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.