MMsINC Database Search


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MMsINC code: MMs03153544

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(Nc1ncc(n1C)-c1ccccc1)C

InChI:

InChI=1/C12H13N3O/c1-9(16)14-12-13-8-11(15(12)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3192 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -3.08948	SlogP: 2.4047	Reactive groups: 0

Topological Properties
Globularity: 0.0141953	Sterimol/B1: 2.40621	Sterimol/B2: 2.44985	Sterimol/B3: 3.73629
Sterimol/B4: 4.24555	Sterimol/L: 14.8764

Surface and Volume Properties
Accessible surface: 430.544	Positive charged surface: 285.025	Negative charged surface: 145.519	Volume: 213.5
Hydrophobic surface: 353.535	Hydrophilic surface: 77.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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.