MMsINC Database Search


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MMsINC code: MMs02694849

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc([nH]n1)-c1ccncc1

InChI:

InChI=1/C16H16N4O3/c1-21-12-8-11(9-13(22-2)14(12)23-3)16-18-15(19-20-16)10-4-6-17-7-5-10/h4-9H,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9399 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -4.2477	SlogP: 2.5595	Reactive groups: 0

Topological Properties
Globularity: 0.0159587	Sterimol/B1: 2.11594	Sterimol/B2: 2.46268	Sterimol/B3: 3.09935
Sterimol/B4: 9.35053	Sterimol/L: 16.817

Surface and Volume Properties
Accessible surface: 570.968	Positive charged surface: 454.077	Negative charged surface: 116.891	Volume: 291.625
Hydrophobic surface: 471.821	Hydrophilic surface: 99.147

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.