MMsINC Database Search


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MMsINC code: MMs00614433

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C1N=C(N=C(c2c1cccc2)C)Nc1nc(c2c(n1)cccc2)C

InChI:

InChI=1/C19H15N5O/c1-11-13-7-3-4-9-15(13)17(25)23-19(20-11)24-18-21-12(2)14-8-5-6-10-16(14)22-18/h3-10H,1-2H3,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8203 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -6.11346	SlogP: 3.36912	Reactive groups: 0

Topological Properties
Globularity: 0.00468249	Sterimol/B1: 2.37519	Sterimol/B2: 2.445	Sterimol/B3: 2.51194
Sterimol/B4: 7.93602	Sterimol/L: 15.9869

Surface and Volume Properties
Accessible surface: 552.549	Positive charged surface: 330.084	Negative charged surface: 217.332	Volume: 310.5
Hydrophobic surface: 435.514	Hydrophilic surface: 117.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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.