MMsINC Database Search


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MMsINC code: MMs02252130

Type: Neutral
Formula: C₁₃H₁₆N₃+

SMILES:

[NH2+]=C(N)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C13H15N3/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h5-7,16H,1-4H2,(H3,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3849 kcal/mol

Physical Properties
Molecular Weight: 214.292 g/mol	logS: -3.19208	SlogP: 0.51104	Reactive groups: 0

Topological Properties
Globularity: 0.0464944	Sterimol/B1: 2.79123	Sterimol/B2: 2.96781	Sterimol/B3: 3.37396
Sterimol/B4: 5.40544	Sterimol/L: 13.5916

Surface and Volume Properties
Accessible surface: 437.672	Positive charged surface: 337.364	Negative charged surface: 95.0906	Volume: 220.375
Hydrophobic surface: 284.447	Hydrophilic surface: 153.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02252131
NCID-ZINC01598645