MMsINC Database Search


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MMsINC code: MMs01294190

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=C(N\N=C/1\NCCC\1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N4O/c18-13(17-16-12-6-3-7-14-12)10-8-15-11-5-2-1-4-9(10)11/h1-2,4-5,8,15H,3,6-7H2,(H,14,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1366 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.4327	SlogP: 1.5946	Reactive groups: 0

Topological Properties
Globularity: 0.0105683	Sterimol/B1: 2.42815	Sterimol/B2: 2.59003	Sterimol/B3: 2.87146
Sterimol/B4: 5.71937	Sterimol/L: 16.1559

Surface and Volume Properties
Accessible surface: 479.398	Positive charged surface: 303.001	Negative charged surface: 170.553	Volume: 232.875
Hydrophobic surface: 319.851	Hydrophilic surface: 159.547

Pharmacophoric Properties
Hydrogen bond donors: 3	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.