MMsINC Database Search


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MMsINC code: MMs00657589

Type: Neutral
Formula: C₁₇H₁₅N₅O₃

SMILES:

o1nc(cc1Cn1c2c(nc1)N(C)C(=O)N(C)C2=O)-c1ccccc1

InChI:

InChI=1/C17H15N5O3/c1-20-15-14(16(23)21(2)17(20)24)22(10-18-15)9-12-8-13(19-25-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2923 kcal/mol

Physical Properties
Molecular Weight: 337.339 g/mol	logS: -3.65068	SlogP: 2.4946	Reactive groups: 0

Topological Properties
Globularity: 0.104271	Sterimol/B1: 2.46694	Sterimol/B2: 2.95625	Sterimol/B3: 6.24806
Sterimol/B4: 6.57215	Sterimol/L: 16.2892

Surface and Volume Properties
Accessible surface: 567.107	Positive charged surface: 377.796	Negative charged surface: 189.311	Volume: 305.25
Hydrophobic surface: 440.288	Hydrophilic surface: 126.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.