MMsINC Database Search


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MMsINC code: MMs02204527

Type: Ionized
Formula: C₁₅H₁₈N₅+

SMILES:

[NH2+]=C(NC(N(Cc1ccccc1)c1ccccc1)=N)N

InChI:

InChI=1/C15H17N5/c16-14(17)19-15(18)20(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H5,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-45.4355 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -3.80175	SlogP: 0.55777	Reactive groups: 0

Topological Properties
Globularity: 0.204437	Sterimol/B1: 3.6123	Sterimol/B2: 4.31435	Sterimol/B3: 4.77931
Sterimol/B4: 5.92875	Sterimol/L: 13.7252

Surface and Volume Properties
Accessible surface: 501.88	Positive charged surface: 334.408	Negative charged surface: 167.472	Volume: 276.875
Hydrophobic surface: 332.479	Hydrophilic surface: 169.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs02204525
NANOSIN-ZINC04256104