MMsINC Database Search


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MMsINC code: MMs02553328

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1ccccc1NCc1cccnc1

InChI:

InChI=1/C11H11N3/c1-2-7-13-11(5-1)14-9-10-4-3-6-12-8-10/h1-8H,9H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6431 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -0.74422	SlogP: 2.3551	Reactive groups: 0

Topological Properties
Globularity: 0.0762836	Sterimol/B1: 2.43802	Sterimol/B2: 3.32877	Sterimol/B3: 3.87086
Sterimol/B4: 4.76429	Sterimol/L: 14.0942

Surface and Volume Properties
Accessible surface: 406.138	Positive charged surface: 284.196	Negative charged surface: 121.941	Volume: 189
Hydrophobic surface: 343.912	Hydrophilic surface: 62.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02553329
OAKWOOD-ZINC04716439