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MMsINC code: MMs00586158

Type: Neutral
Formula: C₁₀H₁₇N₅+2

SMILES:

[NH2+]=C(Nc1ccc(cc1C)C)NC(=[NH2+])N

InChI:

InChI=1/C10H15N5/c1-6-3-4-8(7(2)5-6)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-89.0853 kcal/mol

Physical Properties
Molecular Weight: 207.281 g/mol	logS: -2.74984	SlogP: -2.50616	Reactive groups: 0

Topological Properties
Globularity: 0.067508	Sterimol/B1: 2.31956	Sterimol/B2: 2.70755	Sterimol/B3: 3.44202
Sterimol/B4: 6.49822	Sterimol/L: 12.9158

Surface and Volume Properties
Accessible surface: 448.78	Positive charged surface: 331.992	Negative charged surface: 116.788	Volume: 215.125
Hydrophobic surface: 244.226	Hydrophilic surface: 204.554

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

MMs00586159
CHEMBRIDGE-ZINC00073108