MMsINC Database Search


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MMsINC code: MMs01746337

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCO

InChI:

InChI=1/C13H13N3O2/c1-8-2-3-10-9(6-8)11-12(15-10)13(18)16(4-5-17)7-14-11/h2-3,6-7,15,17H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8114 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.69594	SlogP: 1.58422	Reactive groups: 0

Topological Properties
Globularity: 0.0392502	Sterimol/B1: 2.45659	Sterimol/B2: 2.95645	Sterimol/B3: 3.26085
Sterimol/B4: 5.71461	Sterimol/L: 14.6111

Surface and Volume Properties
Accessible surface: 457.291	Positive charged surface: 304.241	Negative charged surface: 147.421	Volume: 227
Hydrophobic surface: 314.661	Hydrophilic surface: 142.63

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.