MMsINC Database Search


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MMsINC code: MMs01793446

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O(C)c1cc2c3N=CN(CCOC)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C14H15N3O3/c1-19-6-5-17-8-15-12-10-7-9(20-2)3-4-11(10)16-13(12)14(17)18/h3-4,7-8,16H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0682 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -2.61758	SlogP: 1.9385	Reactive groups: 0

Topological Properties
Globularity: 0.0633281	Sterimol/B1: 2.3826	Sterimol/B2: 2.60645	Sterimol/B3: 4.92734
Sterimol/B4: 5.72624	Sterimol/L: 16.2457

Surface and Volume Properties
Accessible surface: 503.463	Positive charged surface: 386.14	Negative charged surface: 111.89	Volume: 254.75
Hydrophobic surface: 396.208	Hydrophilic surface: 107.255

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