MMsINC Database Search


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MMsINC code: MMs02862888

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

N(CC)(C(N)=N)c1ccccc1

InChI:

InChI=1/C9H13N3/c1-2-12(9(10)11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8168 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -1.95616	SlogP: 1.40637	Reactive groups: 0

Topological Properties
Globularity: 0.247902	Sterimol/B1: 2.3575	Sterimol/B2: 2.77274	Sterimol/B3: 4.50527
Sterimol/B4: 6.20217	Sterimol/L: 10.3846

Surface and Volume Properties
Accessible surface: 366.622	Positive charged surface: 239.049	Negative charged surface: 127.573	Volume: 172.625
Hydrophobic surface: 240.558	Hydrophilic surface: 126.064

Pharmacophoric Properties
Hydrogen bond donors: 2	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.