MMsINC Database Search


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MMsINC code: MMs02828371

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2n(c3c(c12)cccc3)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3655 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.22109	SlogP: 2.1793	Reactive groups: 0

Topological Properties
Globularity: 0.0208779	Sterimol/B1: 1.969	Sterimol/B2: 2.38042	Sterimol/B3: 2.50166
Sterimol/B4: 7.2764	Sterimol/L: 12.6907

Surface and Volume Properties
Accessible surface: 430.089	Positive charged surface: 289.019	Negative charged surface: 135.03	Volume: 226
Hydrophobic surface: 363.474	Hydrophilic surface: 66.615

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.