MMsINC Database Search


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MMsINC code: MMs00503397

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(N\N=C\c1[nH]ccc1)CCc1ccccc1

InChI:

InChI=1/C14H15N3O/c18-14(9-8-12-5-2-1-3-6-12)17-16-11-13-7-4-10-15-13/h1-7,10-11,15H,8-9H2,(H,17,18)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8737 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.07768	SlogP: 2.09757	Reactive groups: 0

Topological Properties
Globularity: 0.0376908	Sterimol/B1: 3.18332	Sterimol/B2: 3.6169	Sterimol/B3: 3.62243
Sterimol/B4: 3.92047	Sterimol/L: 18.3853

Surface and Volume Properties
Accessible surface: 517.169	Positive charged surface: 303.762	Negative charged surface: 213.407	Volume: 243.125
Hydrophobic surface: 371.988	Hydrophilic surface: 145.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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.