MMsINC Database Search


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MMsINC code: MMs02753471

Type: Neutral
Formula: C₁₃H₁₅N₃O₄

SMILES:

OC1(N(N=C(C1)C(OCC)=O)C(=O)c1cccnc1)C

InChI:

InChI=1/C13H15N3O4/c1-3-20-12(18)10-7-13(2,19)16(15-10)11(17)9-5-4-6-14-8-9/h4-6,8,19H,3,7H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8797 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -1.65169	SlogP: 0.5551	Reactive groups: 0

Topological Properties
Globularity: 0.0549029	Sterimol/B1: 3.21453	Sterimol/B2: 3.38387	Sterimol/B3: 5.9182
Sterimol/B4: 6.21916	Sterimol/L: 13.0212

Surface and Volume Properties
Accessible surface: 496.979	Positive charged surface: 339.964	Negative charged surface: 157.015	Volume: 253.75
Hydrophobic surface: 328.932	Hydrophilic surface: 168.047

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