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MMsINC code: MMs02507817

Type: Ionized
Formula: C₁₅H₁₈N₅O₂+

SMILES:

O=C1NC(=O)N(CC1C(=[NH2+])N)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H17N5O2/c16-13(17)11-8-20(15(22)19-14(11)21)6-5-9-7-18-12-4-2-1-3-10(9)12/h1-4,7,11,18H,5-6,8H2,(H3,16,17)(H,19,21,22)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.9108 kcal/mol

Physical Properties
Molecular Weight: 300.342 g/mol	logS: -2.36517	SlogP: -1.00533	Reactive groups: 1

Topological Properties
Globularity: 0.071094	Sterimol/B1: 3.25417	Sterimol/B2: 3.59851	Sterimol/B3: 4.04625
Sterimol/B4: 5.96299	Sterimol/L: 15.0297

Surface and Volume Properties
Accessible surface: 524.972	Positive charged surface: 339.867	Negative charged surface: 181.055	Volume: 281.875
Hydrophobic surface: 270.255	Hydrophilic surface: 254.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02507816
NCID-ZINC05850767