MMsINC Database Search


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MMsINC code: MMs03018041

Type: Ionized
Formula: C₁₃H₁₂N₅O+

SMILES:

O=C1NC=CC=C1c1[nH]c2cc(ccc2n1)C(=[NH2+])N

InChI:

InChI=1/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4073 kcal/mol

Physical Properties
Molecular Weight: 254.273 g/mol	logS: -3.14784	SlogP: -0.9458	Reactive groups: 0

Topological Properties
Globularity: 0.0186055	Sterimol/B1: 2.77203	Sterimol/B2: 2.95663	Sterimol/B3: 3.78327
Sterimol/B4: 4.84381	Sterimol/L: 15.6818

Surface and Volume Properties
Accessible surface: 468.923	Positive charged surface: 297.513	Negative charged surface: 171.41	Volume: 232.5
Hydrophobic surface: 247.37	Hydrophilic surface: 221.553

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs03018040
PUBCHEM-ZINC03591064