MMsINC Database Search


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MMsINC code: MMs02824768

Type: Neutral
Formula: C₁₃H₁₈N₄O

SMILES:

O=C1N(C=Nc2c1cccc2)CNCNC(C)C

InChI:

InChI=1/C13H18N4O/c1-10(2)15-7-14-8-17-9-16-12-6-4-3-5-11(12)13(17)18/h3-6,9-10,14-15H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.52206 kcal/mol

Physical Properties
Molecular Weight: 246.314 g/mol	logS: -1.58104	SlogP: 1.3048	Reactive groups: 0

Topological Properties
Globularity: 0.046955	Sterimol/B1: 3.00314	Sterimol/B2: 3.08274	Sterimol/B3: 4.04226
Sterimol/B4: 4.59702	Sterimol/L: 15.8033

Surface and Volume Properties
Accessible surface: 490.378	Positive charged surface: 334.836	Negative charged surface: 155.543	Volume: 250.25
Hydrophobic surface: 342.332	Hydrophilic surface: 148.046

Pharmacophoric Properties
Hydrogen bond donors: 2	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.