MMsINC Database Search


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MMsINC code: MMs02362673

Type: Neutral
Formula: C₉H₁₄N₃+

SMILES:

[NH2+]=C(Nc1ccccc1)NCC

InChI:

InChI=1/C9H13N3/c1-2-11-9(10)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.2673 kcal/mol

Physical Properties
Molecular Weight: 164.232 g/mol	logS: -1.93177	SlogP: -0.1769	Reactive groups: 0

Topological Properties
Globularity: 0.0363307	Sterimol/B1: 2.43444	Sterimol/B2: 3.17319	Sterimol/B3: 3.61705
Sterimol/B4: 3.91278	Sterimol/L: 13.7949

Surface and Volume Properties
Accessible surface: 393.234	Positive charged surface: 278.598	Negative charged surface: 114.636	Volume: 178.375
Hydrophobic surface: 281.049	Hydrophilic surface: 112.185

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

MMs02362674
NCID-ZINC01752406