MMsINC Database Search


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MMsINC code: MMs02827837

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

[nH]1cc(c2c1cccc2)CC=1NCCN=1

InChI:

InChI=1/C12H13N3/c1-2-4-11-10(3-1)9(8-15-11)7-12-13-5-6-14-12/h1-4,8,15H,5-7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2841 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.12599	SlogP: 1.71207	Reactive groups: 0

Topological Properties
Globularity: 0.148923	Sterimol/B1: 2.51541	Sterimol/B2: 3.2154	Sterimol/B3: 4.25731
Sterimol/B4: 6.51184	Sterimol/L: 12.3887

Surface and Volume Properties
Accessible surface: 422.507	Positive charged surface: 306.31	Negative charged surface: 112.862	Volume: 205.25
Hydrophobic surface: 322.45	Hydrophilic surface: 100.057

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.