MMsINC Database Search


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MMsINC code: MMs01537508

Type: Neutral
Formula: C₁₉H₁₅N₅

SMILES:

n1c(nc2c(cccc2)c1NCc1cccnc1)-c1cccnc1

InChI:

InChI=1/C19H15N5/c1-2-8-17-16(7-1)19(22-12-14-5-3-9-20-11-14)24-18(23-17)15-6-4-10-21-13-15/h1-11,13H,12H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6694 kcal/mol

Physical Properties
Molecular Weight: 313.364 g/mol	logS: -4.17942	SlogP: 3.9653	Reactive groups: 0

Topological Properties
Globularity: 0.0401048	Sterimol/B1: 2.73131	Sterimol/B2: 3.49251	Sterimol/B3: 3.74581
Sterimol/B4: 10.0178	Sterimol/L: 16.5264

Surface and Volume Properties
Accessible surface: 571.123	Positive charged surface: 375.758	Negative charged surface: 184.294	Volume: 302.875
Hydrophobic surface: 496.685	Hydrophilic surface: 74.438

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.