MMsINC Database Search


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MMsINC code: MMs03133499

Type: Neutral
Formula: C₁₃H₁₅N₅O₂

SMILES:

O=C1NC(=NC(NCc2ccccc2)=C1N(C=O)C)N

InChI:

InChI=1/C13H15N5O2/c1-18(8-19)10-11(16-13(14)17-12(10)20)15-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H4,14,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4812 kcal/mol

Physical Properties
Molecular Weight: 273.296 g/mol	logS: -2.53182	SlogP: -0.2556	Reactive groups: 0

Topological Properties
Globularity: 0.11302	Sterimol/B1: 2.24258	Sterimol/B2: 2.90316	Sterimol/B3: 4.45337
Sterimol/B4: 8.15235	Sterimol/L: 13.7688

Surface and Volume Properties
Accessible surface: 506.829	Positive charged surface: 347.696	Negative charged surface: 159.133	Volume: 253.125
Hydrophobic surface: 297.553	Hydrophilic surface: 209.276

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.