MMsINC Database Search


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MMsINC code: MMs02109322

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)NC(C)C

InChI:

InChI=1/C11H13N3O/c1-7(2)12-11-13-9-6-4-3-5-8(9)10(15)14-11/h3-7H,1-2H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.89677 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -2.68709	SlogP: 1.4155	Reactive groups: 0

Topological Properties
Globularity: 0.0572624	Sterimol/B1: 2.13679	Sterimol/B2: 3.13547	Sterimol/B3: 4.44848
Sterimol/B4: 5.84695	Sterimol/L: 12.8274

Surface and Volume Properties
Accessible surface: 412.208	Positive charged surface: 266.879	Negative charged surface: 145.329	Volume: 199.625
Hydrophobic surface: 273.53	Hydrophilic surface: 138.678

Pharmacophoric Properties
Hydrogen bond donors: 2	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.