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NCID-ZINC01563553

MMsINC code: MMs02225326

Type: Tautomer
Formula: C₇H₁₃N₃+2

SMILES:

[nH+]1c2CC[NH+](Cc2[nH]c1)C

InChI:

InChI=1/C7H11N3/c1-10-3-2-6-7(4-10)9-5-8-6/h5H,2-4H2,1H3,(H,8,9)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1574 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.202 g/mol	logS: -0.30148	SlogP: -1.33403	Reactive groups: 0

Topological Properties
Globularity: 0.0820516	Sterimol/B1: 2.63109	Sterimol/B2: 2.91962	Sterimol/B3: 3.17463
Sterimol/B4: 4.58688	Sterimol/L: 10.7155

Surface and Volume Properties
Accessible surface: 332.288	Positive charged surface: 325.483	Negative charged surface: 6.80509	Volume: 147.875
Hydrophobic surface: 193.525	Hydrophilic surface: 138.763

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

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Parent related molecule:

MMs02225325
NCID-ZINC01563553