MMsINC Database Search


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MMsINC code: MMs02547284

Type: Neutral
Formula: C₈H₁₇N₅+2

SMILES:

[NH2+]=C(N)N1CC[NH+](CC1)CCC#N

InChI:

InChI=1/C8H15N5/c9-2-1-3-12-4-6-13(7-5-12)8(10)11/h1,3-7H2,(H3,10,11)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.606915 kcal/mol

Physical Properties
Molecular Weight: 183.259 g/mol	logS: -0.06233	SlogP: -3.82562	Reactive groups: 0

Topological Properties
Globularity: 0.0935872	Sterimol/B1: 2.40765	Sterimol/B2: 3.18129	Sterimol/B3: 3.36411
Sterimol/B4: 5.01586	Sterimol/L: 13.715

Surface and Volume Properties
Accessible surface: 407.029	Positive charged surface: 336.842	Negative charged surface: 70.1867	Volume: 193
Hydrophobic surface: 180.658	Hydrophilic surface: 226.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02547285
OAKWOOD-ZINC02599565