MMsINC Database Search


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MMsINC code: MMs00003914

Type: Neutral
Formula: C₈H₁₃N₅+2

SMILES:

[NH2+]=C(Nc1ccccc1)NC(=[NH2+])N

InChI:

InChI=1/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-91.192 kcal/mol

Physical Properties
Molecular Weight: 179.227 g/mol	logS: -2.11545	SlogP: -3.123	Reactive groups: 0

Topological Properties
Globularity: 0.0533801	Sterimol/B1: 2.42114	Sterimol/B2: 2.97979	Sterimol/B3: 3.57496
Sterimol/B4: 4.40516	Sterimol/L: 12.5656

Surface and Volume Properties
Accessible surface: 391.21	Positive charged surface: 288.396	Negative charged surface: 102.814	Volume: 178.25
Hydrophobic surface: 175.902	Hydrophilic surface: 215.308

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00003916
ACROSORGANICS-ZINC00089786