MMsINC Database Search


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MMsINC code: MMs02449330

Type: Neutral
Formula: C₈H₁₁N₃

SMILES:

n1cc(ccc1)\C=N/N(C)C

InChI:

InChI=1/C8H11N3/c1-11(2)10-7-8-4-3-5-9-6-8/h3-7H,1-2H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.012 kcal/mol

Physical Properties
Molecular Weight: 149.197 g/mol	logS: -0.00049	SlogP: 0.9771	Reactive groups: 0

Topological Properties
Globularity: 0.165814	Sterimol/B1: 2.17714	Sterimol/B2: 3.34278	Sterimol/B3: 4.5167
Sterimol/B4: 4.76685	Sterimol/L: 10.4912

Surface and Volume Properties
Accessible surface: 343.76	Positive charged surface: 275.798	Negative charged surface: 67.9625	Volume: 157.125
Hydrophobic surface: 289.937	Hydrophilic surface: 53.823

Pharmacophoric Properties
Hydrogen bond donors: 0	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.