MMsINC Database Search


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MMsINC code: MMs02798620

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C(Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)c1nccnc1

InChI:

InChI=1/C19H15N5O/c1-12-6-7-13(18-22-14-4-2-3-5-15(14)23-18)10-16(12)24-19(25)17-11-20-8-9-21-17/h2-11H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.335 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.25734	SlogP: 3.58062	Reactive groups: 0

Topological Properties
Globularity: 0.00877212	Sterimol/B1: 2.43993	Sterimol/B2: 2.63413	Sterimol/B3: 2.7009
Sterimol/B4: 8.70848	Sterimol/L: 17.6715

Surface and Volume Properties
Accessible surface: 591.449	Positive charged surface: 384.436	Negative charged surface: 207.014	Volume: 312
Hydrophobic surface: 490.725	Hydrophilic surface: 100.724

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.