MMsINC Database Search


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MMsINC code: MMs02545615

Type: Ionized
Formula: C₁₁H₁₁N₄O₃-

SMILES:

O=C(Nc1cc(n(c1)C)C(=O)[O-])c1nccn1C

InChI:

InChI=1/C11H12N4O3/c1-14-4-3-12-9(14)10(16)13-7-5-8(11(17)18)15(2)6-7/h3-6H,1-2H3,(H,13,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6618 kcal/mol

Physical Properties
Molecular Weight: 247.234 g/mol	logS: -0.40492	SlogP: 0.0928	Reactive groups: 0

Topological Properties
Globularity: 0.00850582	Sterimol/B1: 2.38898	Sterimol/B2: 2.38912	Sterimol/B3: 3.2649
Sterimol/B4: 6.08099	Sterimol/L: 14.4423

Surface and Volume Properties
Accessible surface: 447.883	Positive charged surface: 301.909	Negative charged surface: 145.973	Volume: 222.25
Hydrophobic surface: 270.662	Hydrophilic surface: 177.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02545614
OAKWOOD-ZINC02541362