MMsINC Database Search


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MMsINC code: MMs00399860

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O(CC(=O)Nc1ncccn1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C14H13N3O4/c1-20-13(19)10-3-5-11(6-4-10)21-9-12(18)17-14-15-7-2-8-16-14/h2-8H,9H2,1H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4291 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -3.31802	SlogP: 1.2807	Reactive groups: 0

Topological Properties
Globularity: 0.00376696	Sterimol/B1: 2.37462	Sterimol/B2: 2.37675	Sterimol/B3: 2.53321
Sterimol/B4: 5.4026	Sterimol/L: 19.186

Surface and Volume Properties
Accessible surface: 542.191	Positive charged surface: 384.414	Negative charged surface: 157.777	Volume: 260.125
Hydrophobic surface: 407.116	Hydrophilic surface: 135.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.