MMsINC Database Search


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MMsINC code: MMs00742694

Type: Neutral
Formula: C₁₀H₁₃N₃

SMILES:

n1c2n(nc(c2c(cc1C)C)C)C

InChI:

InChI=1/C10H13N3/c1-6-5-7(2)11-10-9(6)8(3)12-13(10)4/h5H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4677 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -2.64123	SlogP: 2.25276	Reactive groups: 0

Topological Properties
Globularity: 0.046669	Sterimol/B1: 2.31372	Sterimol/B2: 2.50849	Sterimol/B3: 2.52366
Sterimol/B4: 8.23682	Sterimol/L: 11.1171

Surface and Volume Properties
Accessible surface: 393.126	Positive charged surface: 275.887	Negative charged surface: 111.182	Volume: 184.75
Hydrophobic surface: 369.619	Hydrophilic surface: 23.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.