MMsINC Database Search


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MMsINC code: MMs03107766

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O(CCNc1ncnc2c1cc(cc2)-c1cccnc1)C

InChI:

InChI=1/C16H16N4O/c1-21-8-7-18-16-14-9-12(13-3-2-6-17-10-13)4-5-15(14)19-11-20-16/h2-6,9-11H,7-8H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5036 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -3.55302	SlogP: 2.7501	Reactive groups: 0

Topological Properties
Globularity: 0.0209231	Sterimol/B1: 2.41646	Sterimol/B2: 2.48129	Sterimol/B3: 3.48282
Sterimol/B4: 9.38211	Sterimol/L: 14.4121

Surface and Volume Properties
Accessible surface: 530.586	Positive charged surface: 392.014	Negative charged surface: 123.729	Volume: 274.125
Hydrophobic surface: 424.885	Hydrophilic surface: 105.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.