MMsINC Database Search


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MMsINC code: MMs01840330

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3038 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -2.59961	SlogP: 1.6745	Reactive groups: 0

Topological Properties
Globularity: 0.0280502	Sterimol/B1: 2.4318	Sterimol/B2: 2.91734	Sterimol/B3: 3.28592
Sterimol/B4: 5.85513	Sterimol/L: 17.1211

Surface and Volume Properties
Accessible surface: 507.008	Positive charged surface: 352.684	Negative charged surface: 148.383	Volume: 251.75
Hydrophobic surface: 333.488	Hydrophilic surface: 173.52

Pharmacophoric Properties
Hydrogen bond donors: 2	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.