MMsINC Database Search


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MMsINC code: MMs01340412

Type: Neutral
Formula: C₂₀H₂₃N₅O₃

SMILES:

O(C)c1c(OC)cc(Nc2nc3c(nc2\N=C\N(C)C)cccc3)cc1OC

InChI:

InChI=1/C20H23N5O3/c1-25(2)12-21-19-20(24-15-9-7-6-8-14(15)23-19)22-13-10-16(26-3)18(28-5)17(11-13)27-4/h6-12H,1-5H3,(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.163 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -3.16521	SlogP: 3.6206	Reactive groups: 0

Topological Properties
Globularity: 0.0718758	Sterimol/B1: 2.3618	Sterimol/B2: 3.13928	Sterimol/B3: 4.6769
Sterimol/B4: 10.9446	Sterimol/L: 16.8658

Surface and Volume Properties
Accessible surface: 669.221	Positive charged surface: 554.29	Negative charged surface: 114.932	Volume: 370.125
Hydrophobic surface: 581.291	Hydrophilic surface: 87.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.