MMsINC Database Search


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MMsINC code: MMs01023567

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1c2c(nc(-n3nc(cc3C)C)c1Nc1ccccc1)cc(cc2)C

InChI:

InChI=1/C20H19N5/c1-13-9-10-17-18(11-13)23-20(25-15(3)12-14(2)24-25)19(22-17)21-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.59 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -4.18153	SlogP: 4.48436	Reactive groups: 0

Topological Properties
Globularity: 0.0282209	Sterimol/B1: 2.53833	Sterimol/B2: 3.0995	Sterimol/B3: 6.33863
Sterimol/B4: 7.37435	Sterimol/L: 14.5065

Surface and Volume Properties
Accessible surface: 602.283	Positive charged surface: 364.41	Negative charged surface: 237.873	Volume: 325.875
Hydrophobic surface: 546.235	Hydrophilic surface: 56.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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.