MMsINC Database Search


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MMsINC code: MMs02657759

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1cc(NCc2ccccc2)cnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9585 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -1.8521	SlogP: 2.3551	Reactive groups: 0

Topological Properties
Globularity: 0.0913297	Sterimol/B1: 3.5406	Sterimol/B2: 3.61685	Sterimol/B3: 3.62584
Sterimol/B4: 3.69918	Sterimol/L: 14.0997

Surface and Volume Properties
Accessible surface: 403.778	Positive charged surface: 277.742	Negative charged surface: 126.036	Volume: 191.75
Hydrophobic surface: 319.779	Hydrophilic surface: 83.999

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.