MMsINC Database Search


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MMsINC code: MMs01190289

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NCc1cccnc1)c1cnn(c1CC)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.601 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.18376	SlogP: 3.33449	Reactive groups: 0

Topological Properties
Globularity: 0.0542015	Sterimol/B1: 2.0478	Sterimol/B2: 2.51478	Sterimol/B3: 5.24764
Sterimol/B4: 6.91423	Sterimol/L: 18.2743

Surface and Volume Properties
Accessible surface: 596.69	Positive charged surface: 404.051	Negative charged surface: 192.639	Volume: 323.5
Hydrophobic surface: 505.862	Hydrophilic surface: 90.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.