MMsINC Database Search


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MMsINC code: MMs02372572

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3c(c12)cc(cc3)C)C

InChI:

InChI=1/C13H13N3O2/c1-7-4-5-9-8(6-7)10-11(14-9)15(2)13(18)16(3)12(10)17/h4-6,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1718 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.801	SlogP: 2.11812	Reactive groups: 0

Topological Properties
Globularity: 0.0157105	Sterimol/B1: 2.51218	Sterimol/B2: 2.51533	Sterimol/B3: 3.34217
Sterimol/B4: 5.7929	Sterimol/L: 13.0253

Surface and Volume Properties
Accessible surface: 443.24	Positive charged surface: 292.479	Negative charged surface: 144.853	Volume: 228.375
Hydrophobic surface: 362.625	Hydrophilic surface: 80.615

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.