MMsINC Database Search


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MMsINC code: MMs00054310

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1c(ccnc1N)-c1ccc(cc1)C

InChI:

InChI=1/C11H11N3/c1-8-2-4-9(5-3-8)10-6-7-13-11(12)14-10/h2-7H,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4696 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -3.47946	SlogP: 2.03422	Reactive groups: 0

Topological Properties
Globularity: 0.00642361	Sterimol/B1: 2.10271	Sterimol/B2: 2.51218	Sterimol/B3: 3.59983
Sterimol/B4: 4.47163	Sterimol/L: 12.8816

Surface and Volume Properties
Accessible surface: 401.029	Positive charged surface: 255.113	Negative charged surface: 140.605	Volume: 185.375
Hydrophobic surface: 292.221	Hydrophilic surface: 108.808

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: no related molecules available.