MMsINC Database Search


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MMsINC code: MMs01063163

Type: Neutral
Formula: C₁₈H₁₈N₆O₃

SMILES:

O(C)c1c(ccc(OC)c1OC)C1n2nnnc2NC(=C1)c1cccnc1

InChI:

InChI=1/C18H18N6O3/c1-25-15-7-6-12(16(26-2)17(15)27-3)14-9-13(11-5-4-8-19-10-11)20-18-21-22-23-24(14)18/h4-10,14H,1-3H3,(H,20,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.374 kcal/mol

Physical Properties
Molecular Weight: 366.381 g/mol	logS: -2.77668	SlogP: 2.2454	Reactive groups: 0

Topological Properties
Globularity: 0.220377	Sterimol/B1: 2.12372	Sterimol/B2: 2.78389	Sterimol/B3: 6.25089
Sterimol/B4: 8.30112	Sterimol/L: 15.1114

Surface and Volume Properties
Accessible surface: 601.041	Positive charged surface: 423.57	Negative charged surface: 143.819	Volume: 330.5
Hydrophobic surface: 491.234	Hydrophilic surface: 109.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.