MMsINC Database Search


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MMsINC code: MMs01861634

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3877 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.46876	SlogP: 3.0836	Reactive groups: 0

Topological Properties
Globularity: 0.0455819	Sterimol/B1: 2.09739	Sterimol/B2: 3.63457	Sterimol/B3: 4.17462
Sterimol/B4: 4.41185	Sterimol/L: 16.1767

Surface and Volume Properties
Accessible surface: 472.902	Positive charged surface: 307.974	Negative charged surface: 159.727	Volume: 235.75
Hydrophobic surface: 352.023	Hydrophilic surface: 120.879

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.