MMsINC Database Search


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MMsINC code: MMs03383853

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

N(Cc1cc(ccc1)C)=C(N)N

InChI:

InChI=1/C9H13N3/c1-7-3-2-4-8(5-7)6-12-9(10)11/h2-5H,6H2,1H3,(H4,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.35369 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -2.1529	SlogP: 1.03482	Reactive groups: 0

Topological Properties
Globularity: 0.0941758	Sterimol/B1: 2.5179	Sterimol/B2: 2.94224	Sterimol/B3: 3.51906
Sterimol/B4: 5.52457	Sterimol/L: 11.8178

Surface and Volume Properties
Accessible surface: 378.289	Positive charged surface: 258.234	Negative charged surface: 120.055	Volume: 173.375
Hydrophobic surface: 233.922	Hydrophilic surface: 144.367

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

MMs03383854
PUBCHEM-ZINC05782254