MMsINC Database Search


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MMsINC code: MMs00216696

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(Nc1cc2nc[nH]c2cc1)C1CCCCC1

InChI:

InChI=1/C14H17N3O/c18-14(10-4-2-1-3-5-10)17-11-6-7-12-13(8-11)16-9-15-12/h6-10H,1-5H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3309 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.86119	SlogP: 3.0817	Reactive groups: 0

Topological Properties
Globularity: 0.0516564	Sterimol/B1: 2.76063	Sterimol/B2: 2.83646	Sterimol/B3: 3.78152
Sterimol/B4: 4.53517	Sterimol/L: 16.0548

Surface and Volume Properties
Accessible surface: 474.091	Positive charged surface: 347.006	Negative charged surface: 127.085	Volume: 240.75
Hydrophobic surface: 387.53	Hydrophilic surface: 86.561

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.