MMsINC Database Search


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MMsINC code: MMs03392004

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C(N\N=C\C=C/c1ccccc1)c1n[nH]c(c1)C

InChI:

InChI=1/C14H14N4O/c1-11-10-13(17-16-11)14(19)18-15-9-5-8-12-6-3-2-4-7-12/h2-10H,1H3,(H,16,17)(H,18,19)/b8-5-,15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7195 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -2.94632	SlogP: 2.14712	Reactive groups: 0

Topological Properties
Globularity: 0.0162668	Sterimol/B1: 2.59445	Sterimol/B2: 2.98839	Sterimol/B3: 4.13841
Sterimol/B4: 5.565	Sterimol/L: 16.4914

Surface and Volume Properties
Accessible surface: 521.643	Positive charged surface: 295.696	Negative charged surface: 225.947	Volume: 246.5
Hydrophobic surface: 370.041	Hydrophilic surface: 151.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.