MMsINC Database Search


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MMsINC code: MMs00180541

Type: Neutral
Formula: C₉H₁₀N₄

SMILES:

n1ccc(cc1)Cn1nccc1N

InChI:

InChI=1/C9H10N4/c10-9-3-6-12-13(9)7-8-1-4-11-5-2-8/h1-6H,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7724 kcal/mol

Physical Properties
Molecular Weight: 174.207 g/mol	logS: -0.25683	SlogP: 1.175	Reactive groups: 0

Topological Properties
Globularity: 0.15534	Sterimol/B1: 2.65436	Sterimol/B2: 3.10949	Sterimol/B3: 3.34087
Sterimol/B4: 4.97104	Sterimol/L: 10.5446

Surface and Volume Properties
Accessible surface: 368.117	Positive charged surface: 273.396	Negative charged surface: 94.7214	Volume: 171.75
Hydrophobic surface: 279.807	Hydrophilic surface: 88.31

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.