MMsINC Database Search


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MMsINC code: MMs02402847

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O=C1NC(=NC(C)=C1NC\C=C/c1ccccc1)N

InChI:

InChI=1/C14H16N4O/c1-10-12(13(19)18-14(15)17-10)16-9-5-8-11-6-3-2-4-7-11/h2-8,16H,9H2,1H3,(H3,15,17,18,19)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9016 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -3.02618	SlogP: 0.9654	Reactive groups: 0

Topological Properties
Globularity: 0.0956302	Sterimol/B1: 2.15377	Sterimol/B2: 2.89626	Sterimol/B3: 4.35676
Sterimol/B4: 6.72987	Sterimol/L: 13.5857

Surface and Volume Properties
Accessible surface: 486.309	Positive charged surface: 325.696	Negative charged surface: 160.613	Volume: 250.875
Hydrophobic surface: 325.364	Hydrophilic surface: 160.945

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.