MMsINC Database Search


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MMsINC code: MMs03697938

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O=C1N(\N=C\c2cc(n(c2C)-c2ncc(cc2)C)C)C(=O)Nc2c1cccc2

InChI:

InChI=1/C21H19N5O2/c1-13-8-9-19(22-11-13)25-14(2)10-16(15(25)3)12-23-26-20(27)17-6-4-5-7-18(17)24-21(26)28/h4-12H,1-3H3,(H,24,28)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.935 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -3.84051	SlogP: 3.81936	Reactive groups: 0

Topological Properties
Globularity: 0.0460728	Sterimol/B1: 2.45265	Sterimol/B2: 2.86902	Sterimol/B3: 4.67816
Sterimol/B4: 6.96759	Sterimol/L: 20.1247

Surface and Volume Properties
Accessible surface: 640.307	Positive charged surface: 384.326	Negative charged surface: 255.981	Volume: 356.875
Hydrophobic surface: 513.726	Hydrophilic surface: 126.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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.