MMsINC Database Search


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MMsINC code: MMs00838073

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NC

InChI:

InChI=1/C13H13N5O/c1-14-13-16-11-10(12(19)17-13)18(8-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,14,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.17467 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -2.76298	SlogP: 1.1481	Reactive groups: 0

Topological Properties
Globularity: 0.100864	Sterimol/B1: 2.47533	Sterimol/B2: 4.44053	Sterimol/B3: 4.73135
Sterimol/B4: 4.88236	Sterimol/L: 14.2447

Surface and Volume Properties
Accessible surface: 461.877	Positive charged surface: 329.549	Negative charged surface: 132.328	Volume: 241.125
Hydrophobic surface: 317.663	Hydrophilic surface: 144.214

Pharmacophoric Properties
Hydrogen bond donors: 2	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.