MMsINC Database Search


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MMsINC code: MMs00277751

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(NCCCc1ccccc1)c1nccnc1

InChI:

InChI=1/C14H15N3O/c18-14(13-11-15-9-10-16-13)17-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4103 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -1.19879	SlogP: 1.83917	Reactive groups: 0

Topological Properties
Globularity: 0.0517927	Sterimol/B1: 3.25939	Sterimol/B2: 3.61718	Sterimol/B3: 3.61821
Sterimol/B4: 5.18387	Sterimol/L: 16.5669

Surface and Volume Properties
Accessible surface: 496.023	Positive charged surface: 348.852	Negative charged surface: 147.171	Volume: 243.25
Hydrophobic surface: 415.26	Hydrophilic surface: 80.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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.