MMsINC Database Search


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MMsINC code: MMs01733307

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O=C(N\N=C\c1ccc(cc1)CC)c1[nH]nc(c1)C(C)C

InChI:

InChI=1/C16H20N4O/c1-4-12-5-7-13(8-6-12)10-17-20-16(21)15-9-14(11(2)3)18-19-15/h5-11H,4H2,1-3H3,(H,18,19)(H,20,21)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8592 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.83318	SlogP: 2.85937	Reactive groups: 0

Topological Properties
Globularity: 0.0194785	Sterimol/B1: 2.57379	Sterimol/B2: 2.5778	Sterimol/B3: 4.04334
Sterimol/B4: 5.16026	Sterimol/L: 19.9666

Surface and Volume Properties
Accessible surface: 585.146	Positive charged surface: 368.336	Negative charged surface: 216.81	Volume: 291.375
Hydrophobic surface: 382.963	Hydrophilic surface: 202.183

Pharmacophoric Properties
Hydrogen bond donors: 3	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.