MMsINC Database Search


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MMsINC code: MMs00495821

Type: Tautomer
Formula: C₁₅H₁₄N₄

SMILES:

n1c2n(N=C3C(=N2)CCCC3)cc1-c1ccccc1

InChI:

InChI=1/C15H14N4/c1-2-6-11(7-3-1)14-10-19-15(17-14)16-12-8-4-5-9-13(12)18-19/h1-3,6-7,10H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5106 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -4.33877	SlogP: 3.4143	Reactive groups: 0

Topological Properties
Globularity: 0.0136448	Sterimol/B1: 2.94253	Sterimol/B2: 2.95024	Sterimol/B3: 3.75874
Sterimol/B4: 3.94527	Sterimol/L: 16.1132

Surface and Volume Properties
Accessible surface: 480.002	Positive charged surface: 294.549	Negative charged surface: 185.452	Volume: 246.5
Hydrophobic surface: 389.62	Hydrophilic surface: 90.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00495820
CHEMBLOCK-ZINC00088582