MMsINC Database Search


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MMsINC code: MMs00838079

Type: Ionized
Formula: C₁₄H₁₂N₅O₃-

SMILES:

O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NCC(=O)[O-]

InChI:

InChI=1/C14H13N5O3/c20-10(21)6-15-14-17-12-11(13(22)18-14)19(8-16-12)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,20,21)(H2,15,17,18,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.07679 kcal/mol

Physical Properties
Molecular Weight: 298.282 g/mol	logS: -3.01927	SlogP: -0.7318	Reactive groups: 0

Topological Properties
Globularity: 0.0694341	Sterimol/B1: 2.13649	Sterimol/B2: 3.27127	Sterimol/B3: 4.90982
Sterimol/B4: 5.71774	Sterimol/L: 16.6741

Surface and Volume Properties
Accessible surface: 507.711	Positive charged surface: 294.638	Negative charged surface: 213.073	Volume: 264.875
Hydrophobic surface: 276.33	Hydrophilic surface: 231.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00838078
CHEMDIV-ZINC00198217