MMsINC Database Search


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MMsINC code: MMs02134942

Type: Neutral
Formula: C₁₃H₈N₄O₃

SMILES:

O=C1NC(=Nc2c1cccc2)c1nccnc1C(O)=O

InChI:

InChI=1/C13H8N4O3/c18-12-7-3-1-2-4-8(7)16-11(17-12)9-10(13(19)20)15-6-5-14-9/h1-6H,(H,19,20)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3953 kcal/mol

Physical Properties
Molecular Weight: 268.232 g/mol	logS: -1.71831	SlogP: 0.9965	Reactive groups: 0

Topological Properties
Globularity: 0.156801	Sterimol/B1: 3.70578	Sterimol/B2: 3.82581	Sterimol/B3: 4.42995
Sterimol/B4: 4.86314	Sterimol/L: 14.088

Surface and Volume Properties
Accessible surface: 459.511	Positive charged surface: 286.708	Negative charged surface: 172.803	Volume: 227.125
Hydrophobic surface: 263.457	Hydrophilic surface: 196.054

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

MMs02134943
MAYBRIDGE-ZINC00119321