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MMsINC code: MMs03806153

Type: Ionized
Formula: C₁₂H₁₉N₄O+

SMILES:

O=C(NCCCCNC(=[NH2+])N)c1ccccc1

InChI:

InChI=1/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-45.8395 kcal/mol

Physical Properties
Molecular Weight: 235.311 g/mol	logS: -2.2307	SlogP: -1.14	Reactive groups: 0

Topological Properties
Globularity: 0.038361	Sterimol/B1: 3.20551	Sterimol/B2: 3.36788	Sterimol/B3: 3.51095
Sterimol/B4: 4.55085	Sterimol/L: 17.5096

Surface and Volume Properties
Accessible surface: 507.997	Positive charged surface: 373.37	Negative charged surface: 134.626	Volume: 245.75
Hydrophobic surface: 315.583	Hydrophilic surface: 192.414

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

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Parent related molecule:

MMs03806152
PUBCHEM-ZINC06578623