MMsINC Database Search


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MMsINC code: MMs03506251

Type: Neutral
Formula: C₁₀H₁₃N₃

SMILES:

[N+](=NCCC(C)c1ccccc1)=[N-]

InChI:

InChI=1/C10H13N3/c1-9(7-8-12-13-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2692 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -2.30302	SlogP: 3.4905	Reactive groups: 1

Topological Properties
Globularity: 0.142658	Sterimol/B1: 2.12126	Sterimol/B2: 3.17618	Sterimol/B3: 4.47165
Sterimol/B4: 4.97517	Sterimol/L: 13.4659

Surface and Volume Properties
Accessible surface: 401.03	Positive charged surface: 215.215	Negative charged surface: 185.814	Volume: 184.875
Hydrophobic surface: 289.629	Hydrophilic surface: 111.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.