MMsINC Database Search


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MMsINC code: MMs01859864

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O(CCCC)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C14H15N3O/c1-2-3-8-18-14-13-12(15-9-16-14)10-6-4-5-7-11(10)17-13/h4-7,9,17H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7408 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.79896	SlogP: 3.29	Reactive groups: 0

Topological Properties
Globularity: 0.0114756	Sterimol/B1: 2.3753	Sterimol/B2: 2.3758	Sterimol/B3: 3.43853
Sterimol/B4: 6.49683	Sterimol/L: 16.7999

Surface and Volume Properties
Accessible surface: 489.687	Positive charged surface: 339.6	Negative charged surface: 144.132	Volume: 240.625
Hydrophobic surface: 371.656	Hydrophilic surface: 118.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.