MMsINC Database Search


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MMsINC code: MMs00274769

Type: Neutral
Formula: C₁₀H₁₁N₃

SMILES:

n1n(ccc1)Cc1cc(N)ccc1

InChI:

InChI=1/C10H11N3/c11-10-4-1-3-9(7-10)8-13-6-2-5-12-13/h1-7H,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7612 kcal/mol

Physical Properties
Molecular Weight: 173.219 g/mol	logS: -1.20371	SlogP: 1.78	Reactive groups: 0

Topological Properties
Globularity: 0.152868	Sterimol/B1: 2.47253	Sterimol/B2: 3.509	Sterimol/B3: 3.69726
Sterimol/B4: 5.70774	Sterimol/L: 11.3121

Surface and Volume Properties
Accessible surface: 385.159	Positive charged surface: 256.732	Negative charged surface: 128.427	Volume: 177.875
Hydrophobic surface: 286.553	Hydrophilic surface: 98.606

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.