MMsINC Database Search


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MMsINC code: MMs00398101

Type: Neutral
Formula: C₁₁H₁₃N₅O

SMILES:

O(CC=C)c1ccccc1CNc1[nH]nnn1

InChI:

InChI=1/C11H13N5O/c1-2-7-17-10-6-4-3-5-9(10)8-12-11-13-15-16-14-11/h2-6H,1,7-8H2,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5351 kcal/mol

Physical Properties
Molecular Weight: 231.259 g/mol	logS: -2.04817	SlogP: 1.643	Reactive groups: 0

Topological Properties
Globularity: 0.081655	Sterimol/B1: 2.42567	Sterimol/B2: 2.56215	Sterimol/B3: 3.75035
Sterimol/B4: 9.41852	Sterimol/L: 12.3592

Surface and Volume Properties
Accessible surface: 463.394	Positive charged surface: 248.891	Negative charged surface: 181.306	Volume: 221.375
Hydrophobic surface: 282.606	Hydrophilic surface: 180.788

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00398102
ASINEX-ZINC04897267