MMsINC Database Search


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MMsINC code: MMs03099109

Type: Neutral
Formula: C₉H₁₂N₂

SMILES:

NC1Cc2cc(N)ccc2C1

InChI:

InChI=1/C9H12N2/c10-8-2-1-6-3-9(11)5-7(6)4-8/h1-2,4,9H,3,5,10-11H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.778 kcal/mol

Physical Properties
Molecular Weight: 148.209 g/mol	logS: -1.01602	SlogP: 0.69464	Reactive groups: 0

Topological Properties
Globularity: 0.0492962	Sterimol/B1: 2.48041	Sterimol/B2: 3.02994	Sterimol/B3: 3.07351
Sterimol/B4: 4.80576	Sterimol/L: 11.3955

Surface and Volume Properties
Accessible surface: 345.645	Positive charged surface: 246.366	Negative charged surface: 99.2789	Volume: 157.75
Hydrophobic surface: 222.797	Hydrophilic surface: 122.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03099110
PUBCHEM-ZINC04202843