MMsINC Database Search


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MMsINC code: MMs01527491

Type: Neutral
Formula: C₁₃H₁₆N₄O₃

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1NCCO

InChI:

InChI=1/C13H16N4O3/c14-11-10(15-6-7-18)12(19)16-13(20)17(11)8-9-4-2-1-3-5-9/h1-5,15,18H,6-8,14H2,(H,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1514 kcal/mol

Physical Properties
Molecular Weight: 276.296 g/mol	logS: -1.75103	SlogP: -0.2855	Reactive groups: 0

Topological Properties
Globularity: 0.100749	Sterimol/B1: 2.2084	Sterimol/B2: 3.30884	Sterimol/B3: 5.10356
Sterimol/B4: 6.18553	Sterimol/L: 14.1264

Surface and Volume Properties
Accessible surface: 490.589	Positive charged surface: 333.213	Negative charged surface: 157.376	Volume: 250.75
Hydrophobic surface: 281.446	Hydrophilic surface: 209.143

Pharmacophoric Properties
Hydrogen bond donors: 4	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.