MMsINC Database Search


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MMsINC code: MMs01528860

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1c2c(cccc2C)c(cc1NN)C

InChI:

InChI=1/C11H13N3/c1-7-4-3-5-9-8(2)6-10(14-12)13-11(7)9/h3-6H,12H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1754 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -2.61988	SlogP: 2.13724	Reactive groups: 0

Topological Properties
Globularity: 0.0254856	Sterimol/B1: 2.14382	Sterimol/B2: 2.43981	Sterimol/B3: 2.50632
Sterimol/B4: 8.46212	Sterimol/L: 11.6193

Surface and Volume Properties
Accessible surface: 398.566	Positive charged surface: 255.025	Negative charged surface: 138.23	Volume: 193.875
Hydrophobic surface: 285.175	Hydrophilic surface: 113.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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.