MMsINC Database Search


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MMsINC code: MMs02678111

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)Nc1ncccn1

InChI:

InChI=1/C14H16N4O/c1-10(2)11-4-6-12(7-5-11)17-14(19)18-13-15-8-3-9-16-13/h3-10H,1-2H3,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3954 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -4.26101	SlogP: 3.244	Reactive groups: 0

Topological Properties
Globularity: 0.0344418	Sterimol/B1: 2.50644	Sterimol/B2: 3.91162	Sterimol/B3: 4.17865
Sterimol/B4: 4.35169	Sterimol/L: 16.8219

Surface and Volume Properties
Accessible surface: 513.625	Positive charged surface: 364.309	Negative charged surface: 149.316	Volume: 255.25
Hydrophobic surface: 373.002	Hydrophilic surface: 140.623

Pharmacophoric Properties
Hydrogen bond donors: 2	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.