MMsINC Database Search


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MMsINC code: MMs02501237

Type: Ionized
Formula: C₁₀H₁₄N₃O₆-

SMILES:

O1C(CO)C(O)C([O-])C1N1C(N)=CC(=O)N=C1OC

InChI:

InChI=1/C10H14N3O6/c1-18-10-12-6(15)2-5(11)13(10)9-8(17)7(16)4(3-14)19-9/h2,4,7-9,14,16H,3,11H2,1H3/q-1/t4-,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.984 kcal/mol

Physical Properties
Molecular Weight: 272.237 g/mol	logS: -0.31966	SlogP: -2.4917	Reactive groups: 0

Topological Properties
Globularity: 0.163388	Sterimol/B1: 1.9898	Sterimol/B2: 3.02501	Sterimol/B3: 4.32862
Sterimol/B4: 8.16792	Sterimol/L: 12.0137

Surface and Volume Properties
Accessible surface: 433.733	Positive charged surface: 286.192	Negative charged surface: 147.541	Volume: 227.375
Hydrophobic surface: 212.346	Hydrophilic surface: 221.387

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02501236
NCID-ZINC05812004