MMsINC Database Search


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MMsINC code: MMs02162609

Type: Neutral
Formula: C₈H₁₆N₄

SMILES:

N(C(C)C)C(NC(C)C)=NC#N

InChI:

InChI=1/C8H16N4/c1-6(2)11-8(10-5-9)12-7(3)4/h6-7H,1-4H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.7493 kcal/mol

Physical Properties
Molecular Weight: 168.244 g/mol	logS: -1.44127	SlogP: 0.819484	Reactive groups: 0

Topological Properties
Globularity: 0.17711	Sterimol/B1: 2.25744	Sterimol/B2: 3.7835	Sterimol/B3: 4.64928
Sterimol/B4: 5.93752	Sterimol/L: 10.9463

Surface and Volume Properties
Accessible surface: 404.506	Positive charged surface: 275.525	Negative charged surface: 128.981	Volume: 186.75
Hydrophobic surface: 222.042	Hydrophilic surface: 182.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.