MMsINC Database Search


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MMsINC code: MMs00398102

Type: Ionized
Formula: C₁₁H₁₂N₅O-

SMILES:

O(CC=C)c1ccccc1CNc1nnn[n-]1

InChI:

InChI=1/C11H12N5O/c1-2-7-17-10-6-4-3-5-9(10)8-12-11-13-15-16-14-11/h2-6H,1,7-8H2,(H-,12,13,14,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7052 kcal/mol

Physical Properties
Molecular Weight: 230.251 g/mol	logS: -2.07256	SlogP: 1.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0819827	Sterimol/B1: 2.55998	Sterimol/B2: 2.61926	Sterimol/B3: 3.82822
Sterimol/B4: 9.43982	Sterimol/L: 12.3212

Surface and Volume Properties
Accessible surface: 461.73	Positive charged surface: 229.314	Negative charged surface: 232.416	Volume: 219.5
Hydrophobic surface: 256.411	Hydrophilic surface: 205.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00398101
ASINEX-ZINC04897267