MMsINC Database Search


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MMsINC code: MMs00126591

Type: Neutral
Formula: C₁₈H₁₃N₅O₂

SMILES:

OC(=O)c1cc(Nc2ncnc3n(ncc23)-c2ccccc2)ccc1

InChI:

InChI=1/C18H13N5O2/c24-18(25)12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11H,(H,24,25)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4948 kcal/mol

Physical Properties
Molecular Weight: 331.335 g/mol	logS: -4.95381	SlogP: 3.2573	Reactive groups: 0

Topological Properties
Globularity: 0.0317741	Sterimol/B1: 3.07435	Sterimol/B2: 3.1821	Sterimol/B3: 3.75151
Sterimol/B4: 5.60616	Sterimol/L: 17.3181

Surface and Volume Properties
Accessible surface: 560.503	Positive charged surface: 340.142	Negative charged surface: 214.815	Volume: 302.875
Hydrophobic surface: 395.413	Hydrophilic surface: 165.09

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

MMs00126592
ASINEX-ZINC00378174