MMsINC Database Search


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MMsINC code: MMs02643155

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(N\N=C\c1ncccc1)C(Nc1ccccc1C)C

InChI:

InChI=1/C16H18N4O/c1-12-7-3-4-9-15(12)19-13(2)16(21)20-18-11-14-8-5-6-10-17-14/h3-11,13,19H,1-2H3,(H,20,21)/b18-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.619 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -2.74351	SlogP: 2.34072	Reactive groups: 0

Topological Properties
Globularity: 0.0281052	Sterimol/B1: 2.19671	Sterimol/B2: 3.4442	Sterimol/B3: 3.51667
Sterimol/B4: 6.44414	Sterimol/L: 18.3558

Surface and Volume Properties
Accessible surface: 568.54	Positive charged surface: 353.463	Negative charged surface: 215.078	Volume: 285.125
Hydrophobic surface: 445.946	Hydrophilic surface: 122.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.