MMsINC Database Search


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MMsINC code: MMs02223951

Type: Neutral
Formula: C₁₄H₁₈N₆+2

SMILES:

[NH2+]=C(Nc1ccc(cc1)-c1ccc(NC(=[NH2+])N)cc1)N

InChI:

InChI=1/C14H16N6/c15-13(16)19-11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-14(17)18/h1-8H,(H4,15,16,19)(H4,17,18,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-75.5196 kcal/mol

Physical Properties
Molecular Weight: 270.34 g/mol	logS: -4.4626	SlogP: -1.675	Reactive groups: 0

Topological Properties
Globularity: 0.029435	Sterimol/B1: 3.00482	Sterimol/B2: 3.23142	Sterimol/B3: 3.75021
Sterimol/B4: 3.85518	Sterimol/L: 18.4768

Surface and Volume Properties
Accessible surface: 532.57	Positive charged surface: 385.753	Negative charged surface: 142.497	Volume: 268.625
Hydrophobic surface: 230.606	Hydrophilic surface: 301.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 6
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: 1

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Ions/Tautomers related molecules

MMs02223952
NCID-ZINC01561854