MMsINC Database Search


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MMsINC code: MMs02312532

Type: Neutral
Formula: C₁₇H₁₈N₃+

SMILES:

[NH2+]=C(Nc1c2c(c3c(c1)cccc3)cccc2)NCC

InChI:

InChI=1/C17H17N3/c1-2-19-17(18)20-16-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16/h3-11H,2H2,1H3,(H3,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.80231 kcal/mol

Physical Properties
Molecular Weight: 264.352 g/mol	logS: -5.68753	SlogP: 2.1295	Reactive groups: 0

Topological Properties
Globularity: 0.0285934	Sterimol/B1: 2.56099	Sterimol/B2: 3.55168	Sterimol/B3: 5.69585
Sterimol/B4: 6.26352	Sterimol/L: 15.4331

Surface and Volume Properties
Accessible surface: 522.705	Positive charged surface: 325.482	Negative charged surface: 176.506	Volume: 276.75
Hydrophobic surface: 419.972	Hydrophilic surface: 102.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02312533
NCID-ZINC01677541