MMsINC Database Search


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MMsINC code: MMs03406913

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C1N(c2cccnc2N(c2ncccc12)C(C)(C)C)C

InChI:

InChI=1/C16H18N4O/c1-16(2,3)20-13-11(7-5-9-17-13)15(21)19(4)12-8-6-10-18-14(12)20/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.689 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -2.44252	SlogP: 3.0032	Reactive groups: 0

Topological Properties
Globularity: 0.398845	Sterimol/B1: 2.9538	Sterimol/B2: 3.77133	Sterimol/B3: 5.23879
Sterimol/B4: 6.86198	Sterimol/L: 11.5143

Surface and Volume Properties
Accessible surface: 478.116	Positive charged surface: 332.358	Negative charged surface: 145.758	Volume: 277
Hydrophobic surface: 391.847	Hydrophilic surface: 86.269

Pharmacophoric Properties
Hydrogen bond donors: 0	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.