MMsINC Database Search


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MMsINC code: MMs02231309

Type: Tautomer
Formula: C₉H₁₃N₃

SMILES:

N(C(C)c1ccccc1)C(N)=N

InChI:

InChI=1/C9H13N3/c1-7(12-9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H4,10,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.94151 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -2.00619	SlogP: 1.32617	Reactive groups: 0

Topological Properties
Globularity: 0.143785	Sterimol/B1: 2.44196	Sterimol/B2: 3.5179	Sterimol/B3: 3.93816
Sterimol/B4: 4.22171	Sterimol/L: 11.8085

Surface and Volume Properties
Accessible surface: 371.592	Positive charged surface: 230.428	Negative charged surface: 141.164	Volume: 171.625
Hydrophobic surface: 226.822	Hydrophilic surface: 144.77

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02231308
NCID-ZINC01571111