MMsINC Database Search


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MMsINC code: MMs03004562

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(Cc2ncccc2)c1N)cccc3)CC

InChI:

InChI=1/C19H17N5O2/c1-2-26-19(25)15-16-18(23-14-9-4-3-8-13(14)22-16)24(17(15)20)11-12-7-5-6-10-21-12/h3-10H,2,11,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.859 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -3.95017	SlogP: 3.0531	Reactive groups: 0

Topological Properties
Globularity: 0.193162	Sterimol/B1: 2.80095	Sterimol/B2: 5.3767	Sterimol/B3: 6.00196
Sterimol/B4: 8.65887	Sterimol/L: 13.2235

Surface and Volume Properties
Accessible surface: 613.189	Positive charged surface: 396.442	Negative charged surface: 216.746	Volume: 324.5
Hydrophobic surface: 466.85	Hydrophilic surface: 146.339

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.