MMsINC Database Search


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MMsINC code: MMs03263778

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

n1c2c(cccc2N)c(C)c(c1)C

InChI:

InChI=1/C11H12N2/c1-7-6-13-11-9(8(7)2)4-3-5-10(11)12/h3-6H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0693 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -2.32869	SlogP: 2.43384	Reactive groups: 0

Topological Properties
Globularity: 0.0200855	Sterimol/B1: 2.10322	Sterimol/B2: 2.51231	Sterimol/B3: 3.47645
Sterimol/B4: 5.13381	Sterimol/L: 10.8026

Surface and Volume Properties
Accessible surface: 367.206	Positive charged surface: 242.988	Negative charged surface: 118.908	Volume: 179.375
Hydrophobic surface: 294.858	Hydrophilic surface: 72.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.