MMsINC Database Search


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MMsINC code: MMs03318064

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1ccccc1N\C=N\c1ncccc1

InChI:

InChI=1/C11H10N4/c1-3-7-12-10(5-1)14-9-15-11-6-2-4-8-13-11/h1-9H,(H,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.654 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -1.50812	SlogP: 2.2485	Reactive groups: 0

Topological Properties
Globularity: 0.000430991	Sterimol/B1: 2.09725	Sterimol/B2: 2.22075	Sterimol/B3: 3.92373
Sterimol/B4: 4.12817	Sterimol/L: 14.0807

Surface and Volume Properties
Accessible surface: 410.694	Positive charged surface: 287.836	Negative charged surface: 122.858	Volume: 196.75
Hydrophobic surface: 337.068	Hydrophilic surface: 73.626

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.