MMsINC Database Search


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MMsINC code: MMs01861386

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCC

InChI:

InChI=1/C19H18N4O3/c1-3-8-23-18-14(11-12-10-13(25-2)6-7-15(12)20-18)17(22-23)21-19(24)16-5-4-9-26-16/h4-7,9-11H,3,8H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2679 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -5.99939	SlogP: 4.1148	Reactive groups: 0

Topological Properties
Globularity: 0.0176826	Sterimol/B1: 1.98264	Sterimol/B2: 2.45444	Sterimol/B3: 3.21192
Sterimol/B4: 11.7702	Sterimol/L: 17.9722

Surface and Volume Properties
Accessible surface: 632.364	Positive charged surface: 401.386	Negative charged surface: 220.13	Volume: 330.75
Hydrophobic surface: 513.203	Hydrophilic surface: 119.161

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.