MMsINC Database Search


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MMsINC code: MMs00402458

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C)c1cc2ncc(NC(=O)NCCc3ccncc3)c(O)c2cc1

InChI:

InChI=1/C18H18N4O3/c1-25-13-2-3-14-15(10-13)21-11-16(17(14)23)22-18(24)20-9-6-12-4-7-19-8-5-12/h2-5,7-8,10-11H,6,9H2,1H3,(H,21,23)(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7712 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -2.27639	SlogP: 2.70817	Reactive groups: 0

Topological Properties
Globularity: 0.0300981	Sterimol/B1: 3.59859	Sterimol/B2: 3.61459	Sterimol/B3: 3.91952
Sterimol/B4: 4.73004	Sterimol/L: 20.8345

Surface and Volume Properties
Accessible surface: 603.698	Positive charged surface: 445.939	Negative charged surface: 152.554	Volume: 316.5
Hydrophobic surface: 454.005	Hydrophilic surface: 149.693

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.