MMsINC Database Search


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MMsINC code: MMs02382129

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1ccccc1CCNc1ncccc1

InChI:

InChI=1/C12H13N3/c1-3-8-13-11(5-1)7-10-15-12-6-2-4-9-14-12/h1-6,8-9H,7,10H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6105 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -0.95861	SlogP: 2.13117	Reactive groups: 0

Topological Properties
Globularity: 0.038959	Sterimol/B1: 2.15313	Sterimol/B2: 3.38686	Sterimol/B3: 3.70876
Sterimol/B4: 4.15079	Sterimol/L: 14.4964

Surface and Volume Properties
Accessible surface: 437.852	Positive charged surface: 301.344	Negative charged surface: 136.508	Volume: 207.625
Hydrophobic surface: 384.052	Hydrophilic surface: 53.8

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

MMs02382130
NCID-ZINC03953984