MMsINC Database Search


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MMsINC code: MMs03873620

Type: Neutral
Formula: C₁₉H₁₃N₅O

SMILES:

O=C1N2C(=NC=3N(C(=N)C(=CC1=3)C#N)c1ccc(cc1)C)C=CC=C2

InChI:

InChI=1/C19H13N5O/c1-12-5-7-14(8-6-12)24-17(21)13(11-20)10-15-18(24)22-16-4-2-3-9-23(16)19(15)25/h2-10,21H,1H3/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.107 kcal/mol

Physical Properties
Molecular Weight: 327.347 g/mol	logS: -5.45893	SlogP: 2.77807	Reactive groups: 0

Topological Properties
Globularity: 0.0300737	Sterimol/B1: 2.51175	Sterimol/B2: 3.16507	Sterimol/B3: 3.51895
Sterimol/B4: 10.1305	Sterimol/L: 14.5887

Surface and Volume Properties
Accessible surface: 547.383	Positive charged surface: 284.476	Negative charged surface: 262.907	Volume: 301.25
Hydrophobic surface: 379.9	Hydrophilic surface: 167.483

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.