MMsINC Database Search


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MMsINC code: MMs02395022

Type: Neutral
Formula: C₁₄H₁₇N₅+2

SMILES:

[NH2+]=C(Nc1ccc(cc1)-c1ccccc1)NC(=[NH2+])N

InChI:

InChI=1/C14H15N5/c15-13(16)19-14(17)18-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H6,15,16,17,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-66.7388 kcal/mol

Physical Properties
Molecular Weight: 255.325 g/mol	logS: -4.54183	SlogP: -1.456	Reactive groups: 0

Topological Properties
Globularity: 0.0293044	Sterimol/B1: 2.68597	Sterimol/B2: 2.94706	Sterimol/B3: 3.1657
Sterimol/B4: 4.64146	Sterimol/L: 16.8888

Surface and Volume Properties
Accessible surface: 513.932	Positive charged surface: 349.909	Negative charged surface: 158.957	Volume: 259.875
Hydrophobic surface: 298.811	Hydrophilic surface: 215.121

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

MMs02395023
NCID-ZINC04706409