MMsINC Database Search


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MMsINC code: MMs00136451

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C(=O)c1ccc(NC(=O)Nc2cc3nc(n(c3cc2)C)C)cc1)C

InChI:

InChI=1/C18H18N4O3/c1-11-19-15-10-14(8-9-16(15)22(11)2)21-18(24)20-13-6-4-12(5-7-13)17(23)25-3/h4-10H,1-3H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7649 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -3.93978	SlogP: 3.67152	Reactive groups: 0

Topological Properties
Globularity: 0.0216689	Sterimol/B1: 2.43026	Sterimol/B2: 4.1117	Sterimol/B3: 4.61929
Sterimol/B4: 4.66845	Sterimol/L: 20.0736

Surface and Volume Properties
Accessible surface: 618.434	Positive charged surface: 421.096	Negative charged surface: 197.339	Volume: 317.625
Hydrophobic surface: 490.93	Hydrophilic surface: 127.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.