MMsINC Database Search


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MMsINC code: MMs00402441

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(C)c1cc2ncc(NC(=O)NCc3ccncc3)c(O)c2cc1

InChI:

InChI=1/C17H16N4O3/c1-24-12-2-3-13-14(8-12)19-10-15(16(13)22)21-17(23)20-9-11-4-6-18-7-5-11/h2-8,10H,9H2,1H3,(H,19,22)(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7965 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -2.21492	SlogP: 2.9321	Reactive groups: 0

Topological Properties
Globularity: 0.0238138	Sterimol/B1: 3.11775	Sterimol/B2: 3.55382	Sterimol/B3: 3.70589
Sterimol/B4: 4.0797	Sterimol/L: 19.9654

Surface and Volume Properties
Accessible surface: 583.342	Positive charged surface: 427.798	Negative charged surface: 150.135	Volume: 299.5
Hydrophobic surface: 428.951	Hydrophilic surface: 154.391

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.