MMsINC Database Search


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MMsINC code: MMs00540715

Type: Neutral
Formula: C₁₈H₁₉N₅O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)C1n2c3c(nc2NC(=N1)N)cccc3

InChI:

InChI=1/C18H19N5O3/c1-24-13-8-10(9-14(25-2)15(13)26-3)16-21-17(19)22-18-20-11-6-4-5-7-12(11)23(16)18/h4-9,16H,1-3H3,(H3,19,20,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8955 kcal/mol

Physical Properties
Molecular Weight: 353.382 g/mol	logS: -4.49301	SlogP: 2.4447	Reactive groups: 0

Topological Properties
Globularity: 0.30034	Sterimol/B1: 2.43115	Sterimol/B2: 3.37744	Sterimol/B3: 6.06279
Sterimol/B4: 8.46778	Sterimol/L: 12.8242

Surface and Volume Properties
Accessible surface: 589.95	Positive charged surface: 445.036	Negative charged surface: 144.914	Volume: 326
Hydrophobic surface: 425.024	Hydrophilic surface: 164.926

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.