MMsINC Database Search


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MMsINC code: MMs03384132

Type: Ionized
Formula: C₁₀H₁₆N₃O+

SMILES:

O(CCNC(=[NH2+])N)c1ccccc1C

InChI:

InChI=1/C10H15N3O/c1-8-4-2-3-5-9(8)14-7-6-13-10(11)12/h2-5H,6-7H2,1H3,(H4,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.9011 kcal/mol

Physical Properties
Molecular Weight: 194.258 g/mol	logS: -1.89188	SlogP: -0.96278	Reactive groups: 0

Topological Properties
Globularity: 0.0617527	Sterimol/B1: 2.34202	Sterimol/B2: 2.47142	Sterimol/B3: 3.75413
Sterimol/B4: 6.04592	Sterimol/L: 13.9341

Surface and Volume Properties
Accessible surface: 436.181	Positive charged surface: 322.268	Negative charged surface: 113.913	Volume: 204.625
Hydrophobic surface: 294.155	Hydrophilic surface: 142.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03384131
PUBCHEM-ZINC05782951