MMsINC Database Search


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MMsINC code: MMs02200229

Type: Neutral
Formula: C₁₇H₁₅N₅O₂

SMILES:

O=C/1N(NC(=C)\C\1=N/Nc1ccc(cc1)C(=O)N)c1ccccc1

InChI:

InChI=1/C17H15N5O2/c1-11-15(17(24)22(21-11)14-5-3-2-4-6-14)20-19-13-9-7-12(8-10-13)16(18)23/h2-10,19,21H,1H2,(H2,18,23)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.649 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -4.08828	SlogP: 1.6185	Reactive groups: 1

Topological Properties
Globularity: 4.56085e-07	Sterimol/B1: 2.09814	Sterimol/B2: 2.10216	Sterimol/B3: 2.32032
Sterimol/B4: 8.41749	Sterimol/L: 18.8062

Surface and Volume Properties
Accessible surface: 569.845	Positive charged surface: 310.557	Negative charged surface: 259.288	Volume: 301.875
Hydrophobic surface: 357.034	Hydrophilic surface: 212.811

Pharmacophoric Properties
Hydrogen bond donors: 3	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.