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MMsINC code: MMs02183579

Type: Ionized
Formula: C₁₁H₁₆N₅O+

SMILES:

O=C(NCCc1[nH+]c[nH]c1)CCC1=NC=NC1

InChI:

InChI=1/C11H15N5O/c17-11(2-1-9-5-12-7-15-9)14-4-3-10-6-13-8-16-10/h6-8H,1-5H2,(H,13,16)(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6519 kcal/mol

Physical Properties
Molecular Weight: 234.283 g/mol	logS: -1.04239	SlogP: -0.24943	Reactive groups: 0

Topological Properties
Globularity: 0.0251898	Sterimol/B1: 2.60438	Sterimol/B2: 2.7434	Sterimol/B3: 2.92772
Sterimol/B4: 4.62341	Sterimol/L: 16.8396

Surface and Volume Properties
Accessible surface: 488.63	Positive charged surface: 422.961	Negative charged surface: 65.6696	Volume: 228.625
Hydrophobic surface: 260.36	Hydrophilic surface: 228.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs02183578
MDPI-ZINC03851932