MMsINC Database Search


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MMsINC code: MMs00503522

Type: Neutral
Formula: C₁₁H₁₂N₄

SMILES:

n1ccccc1CCNc1ncncc1

InChI:

InChI=1/C11H12N4/c1-2-6-13-10(3-1)4-8-14-11-5-7-12-9-15-11/h1-3,5-7,9H,4,8H2,(H,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6646 kcal/mol

Physical Properties
Molecular Weight: 200.245 g/mol	logS: -1.11961	SlogP: 1.52617	Reactive groups: 0

Topological Properties
Globularity: 0.042702	Sterimol/B1: 2.13935	Sterimol/B2: 3.29341	Sterimol/B3: 3.70848
Sterimol/B4: 4.31905	Sterimol/L: 14.3529

Surface and Volume Properties
Accessible surface: 428.147	Positive charged surface: 313.376	Negative charged surface: 114.772	Volume: 199.25
Hydrophobic surface: 323.884	Hydrophilic surface: 104.263

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.