MMsINC Database Search


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MMsINC code: MMs03430791

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)Cc1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C16H16N4O/c1-21-12-7-5-10(6-8-12)9-11-3-2-4-13-14(11)15(17)20-16(18)19-13/h2-8H,9H2,1H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0347 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -4.65594	SlogP: 2.39357	Reactive groups: 0

Topological Properties
Globularity: 0.0679481	Sterimol/B1: 2.43933	Sterimol/B2: 4.55647	Sterimol/B3: 4.79217
Sterimol/B4: 4.8444	Sterimol/L: 16.8345

Surface and Volume Properties
Accessible surface: 510.24	Positive charged surface: 356.414	Negative charged surface: 148.153	Volume: 267.875
Hydrophobic surface: 330.116	Hydrophilic surface: 180.124

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.