MMsINC Database Search


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MMsINC code: MMs02395242

Type: Neutral
Formula: C₈H₁₄N₆+2

SMILES:

[NH2+]=C(Nc1ccc(N)cc1)NC(=[NH2+])N

InChI:

InChI=1/C8H12N6/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,9H2,(H6,10,11,12,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-89.6554 kcal/mol

Physical Properties
Molecular Weight: 194.242 g/mol	logS: -1.83633	SlogP: -3.5408	Reactive groups: 0

Topological Properties
Globularity: 0.0503038	Sterimol/B1: 2.91806	Sterimol/B2: 3.14346	Sterimol/B3: 3.60904
Sterimol/B4: 3.76624	Sterimol/L: 14.18

Surface and Volume Properties
Accessible surface: 417.916	Positive charged surface: 322.891	Negative charged surface: 95.0253	Volume: 189.375
Hydrophobic surface: 139.393	Hydrophilic surface: 278.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02395243
NCID-ZINC04707034