MMsINC Database Search


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MMsINC code: MMs02224783

Type: Neutral
Formula: C₁₄H₁₄N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)\N=C\c1ccncc1)C

InChI:

InChI=1/C14H14N6O2/c1-18-10-11(19(2)14(22)20(3)12(10)21)17-13(18)16-8-9-4-6-15-7-5-9/h4-8H,1-3H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.444221 kcal/mol

Physical Properties
Molecular Weight: 298.306 g/mol	logS: -1.95667	SlogP: 1.5667	Reactive groups: 0

Topological Properties
Globularity: 0.00841957	Sterimol/B1: 1.99931	Sterimol/B2: 2.39069	Sterimol/B3: 2.51297
Sterimol/B4: 7.7228	Sterimol/L: 16.2477

Surface and Volume Properties
Accessible surface: 523.92	Positive charged surface: 418.476	Negative charged surface: 105.444	Volume: 273.875
Hydrophobic surface: 391.471	Hydrophilic surface: 132.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.