MMsINC Database Search


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MMsINC code: MMs00200323

Type: Neutral
Formula: C₁₈H₁₇N₅O₃

SMILES:

O(C(=O)c1ccc(cc1)\C=N\NC(=O)c1n[nH]c(c1)-c1n(ccc1)C)C

InChI:

InChI=1/C18H17N5O3/c1-23-9-3-4-16(23)14-10-15(21-20-14)17(24)22-19-11-12-5-7-13(8-6-12)18(25)26-2/h3-11H,1-2H3,(H,20,21)(H,22,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.013 kcal/mol

Physical Properties
Molecular Weight: 351.366 g/mol	logS: -3.21005	SlogP: 2.3249	Reactive groups: 0

Topological Properties
Globularity: 0.00310593	Sterimol/B1: 2.08262	Sterimol/B2: 2.18358	Sterimol/B3: 2.81637
Sterimol/B4: 6.84602	Sterimol/L: 22.1786

Surface and Volume Properties
Accessible surface: 639.862	Positive charged surface: 403.92	Negative charged surface: 235.942	Volume: 327.375
Hydrophobic surface: 441.85	Hydrophilic surface: 198.012

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.