MMsINC Database Search


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MMsINC code: MMs02361855

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=C1NC(=NC(C)=C1NC(=O)CCc1ccccc1)N

InChI:

InChI=1/C14H16N4O2/c1-9-12(13(20)18-14(15)16-9)17-11(19)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,19)(H3,15,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.219 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.86938	SlogP: 0.41137	Reactive groups: 0

Topological Properties
Globularity: 0.0366802	Sterimol/B1: 2.17053	Sterimol/B2: 2.52596	Sterimol/B3: 3.68826
Sterimol/B4: 6.49601	Sterimol/L: 17.1333

Surface and Volume Properties
Accessible surface: 518.947	Positive charged surface: 333.833	Negative charged surface: 185.114	Volume: 259.75
Hydrophobic surface: 327.047	Hydrophilic surface: 191.9

Pharmacophoric Properties
Hydrogen bond donors: 3	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.