MMsINC Database Search


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MMsINC code: MMs01729073

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(CC)c1cc(ccc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C18H17N5O2/c1-2-25-15-5-3-4-14(10-15)16-11-17(22-21-16)18(24)23-20-12-13-6-8-19-9-7-13/h3-12H,2H2,1H3,(H,21,22)(H,23,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2341 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.64174	SlogP: 2.6343	Reactive groups: 0

Topological Properties
Globularity: 0.00225192	Sterimol/B1: 2.23521	Sterimol/B2: 2.39202	Sterimol/B3: 2.44419
Sterimol/B4: 6.49946	Sterimol/L: 22.4858

Surface and Volume Properties
Accessible surface: 633.649	Positive charged surface: 411.713	Negative charged surface: 221.936	Volume: 318.625
Hydrophobic surface: 441.563	Hydrophilic surface: 192.086

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.