MMsINC Database Search


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MMsINC code: MMs02793064

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

O=C1NC(=NC(=C1)C)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H15N5O/c1-9-8-13(20)19-14(16-9)15-7-6-12-17-10-4-2-3-5-11(10)18-12/h2-5,8H,6-7H2,1H3,(H,17,18)(H2,15,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.91069 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -2.89487	SlogP: 1.08457	Reactive groups: 0

Topological Properties
Globularity: 0.035889	Sterimol/B1: 1.97228	Sterimol/B2: 2.72601	Sterimol/B3: 3.79849
Sterimol/B4: 6.72417	Sterimol/L: 16.6445

Surface and Volume Properties
Accessible surface: 528.377	Positive charged surface: 345.502	Negative charged surface: 182.876	Volume: 255.125
Hydrophobic surface: 372.095	Hydrophilic surface: 156.282

Pharmacophoric Properties
Hydrogen bond donors: 4	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.