MMsINC Database Search


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MMsINC code: MMs01742615

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(N\N=C\c1c2c(n(C)c1C)cccc2)c1[nH]nc(c1)C(C)(C)C

InChI:

InChI=1/C19H23N5O/c1-12-14(13-8-6-7-9-16(13)24(12)5)11-20-23-18(25)15-10-17(22-21-15)19(2,3)4/h6-11H,1-5H3,(H,21,22)(H,23,25)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0275 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -3.54311	SlogP: 3.63042	Reactive groups: 0

Topological Properties
Globularity: 0.0175351	Sterimol/B1: 1.969	Sterimol/B2: 3.50351	Sterimol/B3: 3.60014
Sterimol/B4: 8.52009	Sterimol/L: 18.8773

Surface and Volume Properties
Accessible surface: 629.427	Positive charged surface: 396.865	Negative charged surface: 226.746	Volume: 339.625
Hydrophobic surface: 448.83	Hydrophilic surface: 180.597

Pharmacophoric Properties
Hydrogen bond donors: 3	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.