MMsINC Database Search


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MMsINC code: MMs01855387

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O(CCC)c1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4255 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.75766	SlogP: 3.20832	Reactive groups: 0

Topological Properties
Globularity: 0.0113049	Sterimol/B1: 2.37475	Sterimol/B2: 2.51305	Sterimol/B3: 4.04745
Sterimol/B4: 5.69678	Sterimol/L: 16.4608

Surface and Volume Properties
Accessible surface: 489.188	Positive charged surface: 337.589	Negative charged surface: 145.631	Volume: 239.25
Hydrophobic surface: 370.672	Hydrophilic surface: 118.516

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.