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MMsINC code: MMs02309322

Type: Neutral
Formula: C₁₄H₁₇N₅+2

SMILES:

[NH2+]=C(N)c1ccc(Nc2ccc(cc2)C(=[NH2+])N)cc1

InChI:

InChI=1/C14H15N5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8,19H,(H3,15,16)(H3,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2199 kcal/mol

Physical Properties
Molecular Weight: 255.325 g/mol	logS: -3.86218	SlogP: -1.641	Reactive groups: 0

Topological Properties
Globularity: 0.0369874	Sterimol/B1: 2.56822	Sterimol/B2: 3.10329	Sterimol/B3: 3.84518
Sterimol/B4: 5.05742	Sterimol/L: 16.6676

Surface and Volume Properties
Accessible surface: 513.345	Positive charged surface: 366.409	Negative charged surface: 146.935	Volume: 258.375
Hydrophobic surface: 247.592	Hydrophilic surface: 265.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs02309323
NCID-ZINC01673453