MMsINC Database Search


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MMsINC code: MMs00503942

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)N1CCCCC1

InChI:

InChI=1/C14H15N3O2/c18-13-11-7-3-2-6-10(11)12(15-16-13)14(19)17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.29 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -3.01218	SlogP: 1.1466	Reactive groups: 0

Topological Properties
Globularity: 0.0465534	Sterimol/B1: 2.52551	Sterimol/B2: 2.96525	Sterimol/B3: 3.50179
Sterimol/B4: 6.72924	Sterimol/L: 13.7326

Surface and Volume Properties
Accessible surface: 456.882	Positive charged surface: 306.251	Negative charged surface: 150.631	Volume: 238.375
Hydrophobic surface: 342.433	Hydrophilic surface: 114.449

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.