MMsINC Database Search


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MMsINC code: MMs00353270

Type: Ionized
Formula: C₁₇H₁₁N₆O₂-

SMILES:

O=C([O-])c1ccc(cc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C17H12N6O2/c24-16(25)11-7-5-10(6-8-11)9-18-22-17-20-15-14(21-23-17)12-3-1-2-4-13(12)19-15/h1-9H,(H,24,25)(H2,19,20,22,23)/p-1/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2537 kcal/mol

Physical Properties
Molecular Weight: 331.315 g/mol	logS: -5.60406	SlogP: 1.3156	Reactive groups: 0

Topological Properties
Globularity: 2.12839e-08	Sterimol/B1: 2.09777	Sterimol/B2: 2.09836	Sterimol/B3: 2.70962
Sterimol/B4: 5.54993	Sterimol/L: 20.7559

Surface and Volume Properties
Accessible surface: 578.049	Positive charged surface: 290.663	Negative charged surface: 281.355	Volume: 296.25
Hydrophobic surface: 340.038	Hydrophilic surface: 238.011

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs00353269
ASINEX-ZINC04577529