MMsINC Database Search


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MMsINC code: MMs03216910

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1c2c(ncc1C)c(C)c(NC)cc2

InChI:

InChI=1/C11H13N3/c1-7-6-13-11-8(2)9(12-3)4-5-10(11)14-7/h4-6,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8636 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -0.9544	SlogP: 2.28834	Reactive groups: 0

Topological Properties
Globularity: 0.0191466	Sterimol/B1: 2.51192	Sterimol/B2: 2.51247	Sterimol/B3: 3.73565
Sterimol/B4: 5.02889	Sterimol/L: 13.2628

Surface and Volume Properties
Accessible surface: 400.576	Positive charged surface: 301.021	Negative charged surface: 99.5547	Volume: 192.875
Hydrophobic surface: 355.697	Hydrophilic surface: 44.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.