MMsINC Database Search


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MMsINC code: MMs02988319

Type: Ionized
Formula: C₁₁H₁₇N₄O+

SMILES:

O=C(NN1CC[NH+](CC1)C)c1ccncc1

InChI:

InChI=1/C11H16N4O/c1-14-6-8-15(9-7-14)13-11(16)10-2-4-12-5-3-10/h2-5H,6-9H2,1H3,(H,13,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0237 kcal/mol

Physical Properties
Molecular Weight: 221.284 g/mol	logS: -0.06808	SlogP: -1.4433	Reactive groups: 0

Topological Properties
Globularity: 0.0534356	Sterimol/B1: 3.15743	Sterimol/B2: 3.42664	Sterimol/B3: 3.53737
Sterimol/B4: 3.84722	Sterimol/L: 14.5498

Surface and Volume Properties
Accessible surface: 452.275	Positive charged surface: 377.062	Negative charged surface: 75.2123	Volume: 224.25
Hydrophobic surface: 345.748	Hydrophilic surface: 106.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs02988318
PUBCHEM-ZINC03062234