MMsINC Database Search


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MMsINC code: MMs03418366

Type: Neutral
Formula: C₇H₁₁N₃

SMILES:

n1cc(N)ccc1NCC

InChI:

InChI=1/C7H11N3/c1-2-9-7-4-3-6(8)5-10-7/h3-5H,2,8H2,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5985 kcal/mol

Physical Properties
Molecular Weight: 137.186 g/mol	logS: -0.28255	SlogP: 1.0956	Reactive groups: 0

Topological Properties
Globularity: 0.0185281	Sterimol/B1: 2.3745	Sterimol/B2: 2.37599	Sterimol/B3: 3.5342
Sterimol/B4: 3.67591	Sterimol/L: 11.9532

Surface and Volume Properties
Accessible surface: 343.705	Positive charged surface: 260.906	Negative charged surface: 82.7991	Volume: 145.625
Hydrophobic surface: 207.365	Hydrophilic surface: 136.34

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.