MMsINC Database Search


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MMsINC code: MMs01024630

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(C)c1ccc(Nc2ncnc(Nc3cc(ccc3C)C)c2)cc1

InChI:

InChI=1/C19H20N4O/c1-13-4-5-14(2)17(10-13)23-19-11-18(20-12-21-19)22-15-6-8-16(24-3)9-7-15/h4-12H,1-3H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4988 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.83567	SlogP: 4.58924	Reactive groups: 0

Topological Properties
Globularity: 0.0483217	Sterimol/B1: 2.19189	Sterimol/B2: 2.7008	Sterimol/B3: 4.55117
Sterimol/B4: 7.55016	Sterimol/L: 18.1228

Surface and Volume Properties
Accessible surface: 601.041	Positive charged surface: 417.396	Negative charged surface: 183.645	Volume: 322.125
Hydrophobic surface: 513.701	Hydrophilic surface: 87.34

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.