MMsINC Database Search


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MMsINC code: MMs03205226

Type: Neutral
Formula: C₁₂H₁₆N₆

SMILES:

[nH]1ccnc1\C=N\CCCC\N=C\c1[nH]ccn1

InChI:

InChI=1/C12H16N6/c1(3-13-9-11-15-5-6-16-11)2-4-14-10-12-17-7-8-18-12/h5-10H,1-4H2,(H,15,16)(H,17,18)/b13-9+,14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5005 kcal/mol

Physical Properties
Molecular Weight: 244.302 g/mol	logS: -0.6566	SlogP: 1.451	Reactive groups: 0

Topological Properties
Globularity: 0.0314267	Sterimol/B1: 2.54314	Sterimol/B2: 2.8214	Sterimol/B3: 3.24526
Sterimol/B4: 3.99868	Sterimol/L: 19.3901

Surface and Volume Properties
Accessible surface: 545.856	Positive charged surface: 428.602	Negative charged surface: 117.254	Volume: 245
Hydrophobic surface: 356.658	Hydrophilic surface: 189.198

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.