MMsINC Database Search


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MMsINC code: MMs03539106

Type: Ionized
Formula: C₁₁H₁₇N₄O₂+

SMILES:

O=C([O-])C([NH3+])Cc1ccc(cc1)CNC(=[NH2+])N

InChI:

InChI=1/C11H16N4O2/c12-9(10(16)17)5-7-1-3-8(4-2-7)6-15-11(13)14/h1-4,9H,5-6,12H2,(H,16,17)(H4,13,14,15)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-43.5991 kcal/mol

Physical Properties
Molecular Weight: 237.283 g/mol	logS: -1.61288	SlogP: -3.98073	Reactive groups: 0

Topological Properties
Globularity: 0.0694397	Sterimol/B1: 2.46674	Sterimol/B2: 3.38721	Sterimol/B3: 3.64611
Sterimol/B4: 4.95555	Sterimol/L: 15.4228

Surface and Volume Properties
Accessible surface: 472.355	Positive charged surface: 331.086	Negative charged surface: 141.269	Volume: 229.75
Hydrophobic surface: 188.708	Hydrophilic surface: 283.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 4
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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Parent related molecule:

MMs03539105
PUBCHEM-ZINC06092921