MMsINC Database Search


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MMsINC code: MMs02165166

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O(C(=O)c1nccnc1C(O)=O)CCCc1ccncc1

InChI:

InChI=1/C14H13N3O4/c18-13(19)11-12(17-8-7-16-11)14(20)21-9-1-2-10-3-5-15-6-4-10/h3-8H,1-2,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6684 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -0.29857	SlogP: 1.35937	Reactive groups: 0

Topological Properties
Globularity: 0.0623997	Sterimol/B1: 2.88446	Sterimol/B2: 3.94011	Sterimol/B3: 4.47038
Sterimol/B4: 5.80565	Sterimol/L: 16.089

Surface and Volume Properties
Accessible surface: 525.813	Positive charged surface: 379.487	Negative charged surface: 146.326	Volume: 258.125
Hydrophobic surface: 349.072	Hydrophilic surface: 176.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02165167
MAYBRIDGE-ZINC04307737