MMsINC Database Search


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MMsINC code: MMs01063164

Type: Neutral
Formula: C₁₉H₁₉N₅O₃

SMILES:

O(C)c1c(ccc(OC)c1OC)C1n2ncnc2NC(=C1)c1cccnc1

InChI:

InChI=1/C19H19N5O3/c1-25-16-7-6-13(17(26-2)18(16)27-3)15-9-14(12-5-4-8-20-10-12)23-19-21-11-22-24(15)19/h4-11,15H,1-3H3,(H,21,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.427 kcal/mol

Physical Properties
Molecular Weight: 365.393 g/mol	logS: -3.4246	SlogP: 2.8504	Reactive groups: 0

Topological Properties
Globularity: 0.250953	Sterimol/B1: 2.11335	Sterimol/B2: 3.11303	Sterimol/B3: 6.90653
Sterimol/B4: 8.91792	Sterimol/L: 15.8071

Surface and Volume Properties
Accessible surface: 617.159	Positive charged surface: 481.88	Negative charged surface: 135.279	Volume: 340.125
Hydrophobic surface: 476.899	Hydrophilic surface: 140.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.