MMsINC Database Search


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MMsINC code: MMs00472399

Type: Ionized
Formula: C₁₅H₁₄N₃O₃-

SMILES:

o1c2c(nc(nc2NC(C(=O)[O-])C)CC)c2c1cccc2

InChI:

InChI=1/C15H15N3O3/c1-3-11-17-12-9-6-4-5-7-10(9)21-13(12)14(18-11)16-8(2)15(19)20/h4-8H,3H2,1-2H3,(H,19,20)(H,16,17,18)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0316 kcal/mol

Physical Properties
Molecular Weight: 284.295 g/mol	logS: -4.43383	SlogP: 1.48867	Reactive groups: 0

Topological Properties
Globularity: 0.0604519	Sterimol/B1: 2.13697	Sterimol/B2: 2.46826	Sterimol/B3: 4.13909
Sterimol/B4: 9.45609	Sterimol/L: 14.1855

Surface and Volume Properties
Accessible surface: 526.812	Positive charged surface: 313.087	Negative charged surface: 207.761	Volume: 263.625
Hydrophobic surface: 354.206	Hydrophilic surface: 172.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00472398
AURORAFEINCHEMIE-ZINC05138184