MMsINC Database Search


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MMsINC code: MMs00080483

Type: Ionized
Formula: C₁₂H₁₂N₃O₃-

SMILES:

OC(C(Nc1ncnc2c1cccc2)C(=O)[O-])C

InChI:

InChI=1/C12H13N3O3/c1-7(16)10(12(17)18)15-11-8-4-2-3-5-9(8)13-6-14-11/h2-7,10,16H,1H3,(H,17,18)(H,13,14,15)/p-1/t7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3561 kcal/mol

Physical Properties
Molecular Weight: 246.246 g/mol	logS: -2.6231	SlogP: -0.459	Reactive groups: 0

Topological Properties
Globularity: 0.059305	Sterimol/B1: 3.1029	Sterimol/B2: 4.45804	Sterimol/B3: 4.51217
Sterimol/B4: 4.87031	Sterimol/L: 13.3248

Surface and Volume Properties
Accessible surface: 448.366	Positive charged surface: 251.519	Negative charged surface: 190.915	Volume: 223.75
Hydrophobic surface: 253.77	Hydrophilic surface: 194.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00080482
ASINEX-ZINC00132668