MMsINC Database Search


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MMsINC code: MMs01004521

Type: Neutral
Formula: C₁₄H₁₄N₄O₂

SMILES:

O=C1N(c2ccc(cc2)C)C(=O)Nc2c1nn(c2)CC

InChI:

InChI=1/C14H14N4O2/c1-3-17-8-11-12(16-17)13(19)18(14(20)15-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.384 kcal/mol

Physical Properties
Molecular Weight: 270.292 g/mol	logS: -2.93987	SlogP: 2.67012	Reactive groups: 0

Topological Properties
Globularity: 0.0540704	Sterimol/B1: 2.30188	Sterimol/B2: 3.2328	Sterimol/B3: 3.85844
Sterimol/B4: 5.92215	Sterimol/L: 16.2847

Surface and Volume Properties
Accessible surface: 496.497	Positive charged surface: 310.781	Negative charged surface: 185.716	Volume: 253
Hydrophobic surface: 334.887	Hydrophilic surface: 161.61

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