MMsINC Database Search


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MMsINC code: MMs00035068

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O(C(=O)C1N(CCNC1)C(=O)c1cccnc1)C

InChI:

InChI=1/C12H15N3O3/c1-18-12(17)10-8-14-5-6-15(10)11(16)9-3-2-4-13-7-9/h2-4,7,10,14H,5-6,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.627 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -0.49083	SlogP: -0.3314	Reactive groups: 0

Topological Properties
Globularity: 0.15379	Sterimol/B1: 2.19052	Sterimol/B2: 2.50581	Sterimol/B3: 4.35365
Sterimol/B4: 7.93709	Sterimol/L: 12.4098

Surface and Volume Properties
Accessible surface: 453.27	Positive charged surface: 362.171	Negative charged surface: 91.0986	Volume: 232.125
Hydrophobic surface: 360.031	Hydrophilic surface: 93.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.