MMsINC Database Search


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MMsINC code: MMs01793100

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)NCCC(O)=O)C

InChI:

InChI=1/C14H15N3O4/c1-9(13(20)15-7-6-12(18)19)17-8-16-11-5-3-2-4-10(11)14(17)21/h2-5,8-9H,6-7H2,1H3,(H,15,20)(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6488 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.35928	SlogP: 0.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0718768	Sterimol/B1: 2.26404	Sterimol/B2: 2.51589	Sterimol/B3: 4.89869
Sterimol/B4: 6.19996	Sterimol/L: 17.4853

Surface and Volume Properties
Accessible surface: 514.999	Positive charged surface: 312.039	Negative charged surface: 202.96	Volume: 261.125
Hydrophobic surface: 307.084	Hydrophilic surface: 207.915

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01793101
IBS-ZINC02131777